4-chloro-3-methylbenzene-1,2-diamine

• ChemBase ID: 286972
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: Cc1c(Cl)ccc(N)c1N
• Canonical SMILES: Clc1ccc(c(c1C)N)N
• InChI: InChI=1S/C7H9ClN2/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,9-10H2,1H3
• InChIKey: MJASWYJHGMJHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-3-methylbenzene-1,2-diamine
• Synonyms: 4-Chloro-3-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 673487-36-0
• MDL Number: MFCD09026957
• PubChem SID: 180672503
• PubChem CID: 21835873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4249375
• LogD (pH = 7.4): 1.4327593
• Log P: 1.43286
• Molar Refractivity: 45.3048 cm^3
• Polarizability: 16.229654 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%