4-chloro-5-methylbenzene-1,2-diamine

• ChemBase ID: 87030
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: Nc1cc(c(cc1N)C)Cl
• Canonical SMILES: Clc1cc(N)c(cc1C)N
• InChI: InChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3
• InChIKey: HOFKXNBVTNUDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-5-methylbenzene-1,2-diamine
• Synonyms: (2-amino-4-chloro-5-methylphenyl)amine; 4-Chloro-5-methyl-1,2-benzenediamine; 1,2-Diamino-4-chloro-5-methylbenzene; 4-Chloro-5-methyl-O-phenylenediamine; 4-Chloro-5-methylbenzene-1,2-diamine; 2-Chloro-4,5-diaminotoluene; 4-chloro-5-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 63155-04-4
• MDL Number: MFCD00221471
• PubChem SID: 162074146
• PubChem CID: 2801468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4201956
• LogD (pH = 7.4): 1.4326982
• Log P: 1.43286
• Molar Refractivity: 45.3048 cm^3
• Polarizability: 16.229223 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 138-139°C; 138-140°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%