1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0; 凯望编码 (ChemWhat Code): 317630

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名1,2-BENZENE-D4-DIAMINE
IUPAC Name3,4,5,6-tetradeuteriobenzene-1,2-diamine
分子结构Structure of 1,2-Phenylenediamine-d4 CAS 291765-93-0
CAS编号 291765-93-0
EINECS NumberNo data available
MDL NumberMFCD06658622
Beilstein Registry NumberNo data available
别名1,2-phenylenediamine-3,4,5,6-2H4(D4)benzene-1,2-diamineo-Phenylendiamin-3,4,5,6-d4o-phenylenediamine-3,4,5,6-d43,4,5,6-[2]H4-o-phenylenediamine3,4,5,6-tetradeuterio-benzene-1,2-diamine
分子式C6H4D4N2
分子量112.166
InChIInChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2/i1D,2D,3D,4D
InChI KeyGEYOCULIXLDCMW-RHQRLBAQSA-N
Canonical SMILES[2H]C1=C(C(=C(C(=C1[2H])N)N)[2H])[2H]
Patent Information
No data available

Physical Data

AppearanceBrown solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
102 – 104
99

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts2H(methylsulfinyl)methane61
Chemical shifts2Ddimethylsulfoxide
1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0 NMRHNMR of 1,2-Phenylenediamine-d4 CAS 291765-93-0
Description (Mass Spectrometry)
Spectrum
1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0 LCMSLCMS of 1,2-Phenylenediamine-d4 CAS 291765-93-0LC-MS of 1,2-Phenylenediamine-d4 CAS 291765-93-0

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,2-BENZENE-D4-DIAMINE CAS# 291765-93-0
Route of Synthesis (ROS) of 1,2-BENZENE-D4-DIAMINE CAS# 291765-93-0
ConditionsYield
In N,N-dimethyl-formamide at 20℃; for 22h; Inert atmosphere;
Experimental Procedure
1 Preparation of 2,3-dihydro(4,5,6,7-D4)-1 H-i ,3-benzodiazol-2-one:
A 100 mL round- bottomed flask equipped with a stir bar and nitrogen in/outlet was charged with (D4)benzene-i,2-diamine (1 eq, 2 g, 17.83 mmol) and 30 ml of dry DMF then agitated under nitrogen to dissolve before charging i-(1H-imidazole-i-carbonyl)-1H-imidazole (1 eq, 2.89 g, 17.83 mmol) and stirring at RT for 22 h. The solvent was evaporated under vacuum to afford a yellow dense oil which was diluted in a minimal amount of dichloromethane (DCM) to crystallize. The desired solid was collected by vacuum filtration, washed with DCM and dried under vacuum to yield 2.09 g (15.13 mmol, 85%) of the desired product.		85%

Safety and Hazards

Pictogram(s)skullexclamation-markhealth-hazardenvironment
SignalDanger
GHS Hazard StatementsH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement CodesP203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P281, P301+P316, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P318, P321, P330, P333+P313, P337+P317, P362+P364, P391, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageStore at 0~5 °C for long time, sealed and away from light.
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量112.111
logP0.388
HBA2
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)52.04
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
1,2-BENZENE-D4-DIAMINE CAS#: 291765-93-0 commonly used for isotope labeling.

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