3-Chlorobenzaldehyde CAS#: 587-04-2; 凯望编码 (ChemWhat Code): 795659
Identification
| 英文名 | 3-Chlorobenzaldehyde |
| IUPAC Name | 3-chlorobenzaldehyde |
| 分子结构 |  |
| CAS编号 | 587-04-2 |
| MDL Number | MFCD00003350 |
| Beilstein Registry Number | 507098 |
| 别名 | 3-Chlorobenzaldehyde, m-Chlorobenzaldehyde |
| 分子式 | C7H5ClO |
| 分子量 | 140.569 |
| InChI | InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H |
| InChI Key | SRWILAKSARHZPR-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)Cl)C=O |
Physical Data
| Appearance | White solid or Colorless liquid |
| Melting Point,°C | 9 – 12 °C – lit. |
| Flash Point,°C | 88 °C – closed cup |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 211 – 213 | 760 |
| 102 – 104 | 15 |
| 92 – 95 | 10 |
| 100 – 102 | 20 |
| 65 – 67 | 2 |
| 84 – 86 | 8 |
| 93 – 96 | 15 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5624 | 589 | 25 |
| 1.5591 | 656.3 | 20.2 |
| 1.5818 | 486.1 | 20.2 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.241 | 4 | 20.2 |
| 1.2356 | 4 | 20 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | acetic acid, H2O | 14.85 – 44.85 | hexamethylenetetramine-bromine |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Spectrum | 1H | 1,2-dichloro-benzene | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 125 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 126 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Original Text (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat liquid | IR (neat): 2823, 2728, 1697 cm-1 | 2823, 2728, 1697 |
| Bands | KBr | 3074 – 214 1/cm |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | methanol | 288, 243, 206 | 794, 6761, 21878 |
| Absorption maxima | methanol | 255 | 41687 |
| Absorption maxima | methanol, H2SO4 | 295 | 70794 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With water; Sulfate; titanium(IV) oxide In benzene for 0.166667h Deacetylation Heating | 98% |
| With water; silica sulfate In benzene for 0.0166667h Heating | 98% |
| With iron(II) sulfate In benzene for 0.5h Heating | 96% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315: Causes skin irritation [Warning Skin corrosion/irritation] H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 291300 |
| Storage | Under the room temperature and away from light |
| Market Price | USD 52/kg |
| Use Pattern |
| 3-Chlorobenzaldehyde CAS#: 587-04-2 is often used as an organic intermediate. |
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