2,4-Difluorobenzaldehyde(DFBA) CAS#: 1550-35-2; 凯望编码 (ChemWhat Code): 1411400
Identification
| 英文名 | 2,4-Difluorobenzaldehyde(DFBA) |
| IUPAC Name | 2,4-difluorobenzaldehyde |
| 分子结构 |  |
| CAS编号 | 1550-35-2 |
| EINECS Number | 216-287-2 |
| MDL Number | MFCD00010326 |
| Beilstein Registry Number | |
| 别名 | 2,4-Difluorobenzaldehyde 1550-35-2 Benzaldehyde, 2,4-difluoro- 2,4-Difluoro-benzaldehyde MFCD00010326 CHEMBL4092237 EINECS 216-287-2 2,4difluorobenzaldehyde 2,4-difluorbenzaldehyde 2,4 difluorobenzaldehyde 2.4-difluorobenzaldehyde 4,6-Difluorobenzaldehyde 2,4-difluoro benzaldehyde 2.4-difluoro benzaldehyde 2, 4-Difluorobenzaldehyde SCHEMBL96915 4-Fluoro-2-fluorobenzaldehyde 2,4-Difluorobenzaldehyde, 98% DTXSID40165788 ACT00455 ZINC2004034 BDBM50234268 STK510038 TD1185 AKOS000119855 AC-3833 PS-9013 BP-21347 DB-023754 AM20060046 D2839 FT-0610082 FT-0651771 EN300-21300 W-108024 F2190-0609 Z104495222 |
| 分子式 | C7H4F2O |
| 分子量 | 142.103 |
| InChI | InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H |
| InChI Key | WCGPCBACLBHDCI-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1F)F)C=O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN114105971 | 6-(benzo 1, 3 dioxopentacyclic)-4phenyl-6H-1, 3-thiazine-2-amine derivative and application | 2022 |
| CN113024414 | Method for efficiently synthesizing fluorine-containing compound | 2021 |
| CN110590665 | Camphoric acid-based acylhydrazone derivative, preparation method and applications thereof | 2019 |
| WO2016/149311 | FUNGICIDAL PYRAZOLES | 2016 |
Physical Data
| Appearance | Colorless to pale yellow transparent liquid |
| Melting Point, °C | Solvent (Melting Point) |
| 2 – 3 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 80 – 90 | 30 – 35 |
| 82 | 42 |
| 50 – 52 | 16 |
| 62 – 63 | 11 |
| 65 – 66 | 17 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.14 | 4 | 25 |
| 1.2 | 4 | -190 |
| 1.24 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 13C | chloroform-d1 | 100 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
3-Aminopyridine CAS#: 462-08-8 HNMR  |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | potassium bromide | |
| Bands | potassium bromide | |
| FT-IR-Difference Spectroscopy, Bands, Spectrum | ||
| Bands, Spectrum | ||
| Bands | ||
| Bands | nujol |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | gas | 220 – 250 nm |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 2,4-Difluorobenzaldehyde(DFBA) CAS1550-35-2
| Conditions | Yield |
| With sodium tetrahydroborate In methanol at 0℃; Inert atmosphere; | 100% |
| Stage #1: 2,4-difluorobenzaldehyde With C36H44F4N2Ni2P2; diphenylsilane In tetrahydrofuran at 45℃; for 3h; Schlenk technique; Inert atmosphere; Stage #2: With sodium hydroxide In tetrahydrofuran; methanol at 60℃; for 24h; Schlenk technique; Inert atmosphere; | 92% |
| With methanol; sodium tetrahydroborate at 0℃; for 1h; | 88% |
| Experimental Procedure Example 13; Preparation of Intermediates (1-(Bromomethyl)-2,4-difluorobenzene) (I-1)To a stirred solution of 2,4-difluorobenzaldehyde (500 mg, 3.52 mmol) in CH3OH (8 mL) was added NaBH4 (266 mg, 7.04 mmol) portion wise at 0° C., and the reaction mixture was stirred at 0° C. for 1 h. After completion of the reaction (by TLC), CH3OH was removed under reduced pressure, diluted with ice-cold H2O (40 mL) and extracted with EtOAc (2×20 mL). The combined organic layers were washed with H2O (40 mL) and brine (40 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure to obtain the crude material. Purification by silica gel column chromatography eluting with 10% EtOAc/hexanes afforded the alcohol G (450 mg, 3.12 mmol, 88%) as colorless liquid. 1H NMR (200 MHz, CDCl3): δ 7.45-7.33 (m, 1H), 6.83-6.75 (m, 2H), 4.72 (s, 2H), 1.79 (br s, OH). |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H300: Fatal if swallowed [Danger Acute toxicity, oral] H301: Toxic if swallowed [Danger Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H373: Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store under an inert atmosphere |
| HS Code | |
| Storage | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store under an inert atmosphere |
| Shelf Life | 1 year |
| Market Price | USD 300/kg |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 142.105 |
| logP | 2.04 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Quantitative Results | ||
| 1 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | 4-HYDROXYPIPERIDINE DERIVATIVES HAVING ANTIARRHYTHMIC EFFECT | |
| 2 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Triazolo-pyridazine derivatives as ligands for GABA receptors | |
| 3 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | ||
| 4 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Synthesis and calcium antagonistic activity of diethyl styrylbenzylphosphonates | |
| 5 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Synthesis and antitumor activities of novel 5-deazaflavin-sialic acid conjugate molecules | |
| 6 of 59 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | 3-Trifluoromethyl-4-nitro-5-arylpyrazoles are novel KATP channel agonists | |
| 7 of 10 | Comment (Pharmacological Data) | Bioactivities present |
| Reference | Cross reactions of cyanoacetic acid derivatives with carbonyl compounds 3. One-step synthesis of substituted 2-amino-5-oxo-4,5-dihydropyrano[3,2-c] chromenes |
| Use Pattern |
| 2,4-Difluorobenzaldehyde(DFBA) CAS#: 1550-35-2 isused in medicine, pesticide, liquid crystal material intermediates. |
试剂采购 | |
| 没有试剂厂商? | 向凯望发送快速询价 |
| 想要被列为试剂厂商? (付费服务) | 点击这里联系凯望 |
认证生产商 | |
| Watsonnoke Scientific Limited | https://www.watsonnoke.com/ |
| 想要被列为认证生产商 (需要通过认证)? | 请下载并填写 这份表格并发邮件到approved-manufacturers@chemwhat.com |
其他供应商 | |
| Watson International Limited | 访问Watson官网 |
如需其他帮助，请联系我们 | |
| 联系我们获取其它信息或服务 | 点击这里联系凯望 |