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

• ChemBase ID: 33205
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(c(c(cc(c1)Cl)C)N)N
• Canonical SMILES: Clc1cc(C)c(c(c1)N)N
• InChI: InChI=1S/C7H9ClN2/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,9-10H2,1H3
• InChIKey: JCNVBPMFGXBWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methylbenzene-1,2-diamine
• IUPAC Traditional name: 5-chloro-3-methylbenzene-1,2-diamine
• Synonyms: (2-amino-4-chloro-6-methylphenyl)amine; 2-Amino-4-chloro-6-methylphenylamine

Database IDs

• CAS Number: 109671-52-5
• MDL Number: MFCD03426174
• PubChem SID: 160996512
• PubChem CID: 1512515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4258446
• LogD (pH = 7.4): 1.432771
• Log P: 1.43286
• Molar Refractivity: 45.3048 cm^3
• Polarizability: 16.23025 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false