(3-chloro-2-methylphenyl)methanamine

• ChemBase ID: 7220
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1cc(c(c(c1)CN)C)Cl
• Canonical SMILES: NCc1cccc(c1C)Cl
• InChI: InChI=1S/C8H10ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: LESUPVCBJDWKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methylphenyl)methanamine
• IUPAC Traditional name: (3-chloro-2-methylphenyl)methanamine
• Synonyms: 3-Chloro-2-methylbenzylamine

Database IDs

• CAS Number: 226565-61-3
• MDL Number: MFCD00053644
• PubChem SID: 160970527
• PubChem CID: 2757671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7606188
• LogD (pH = 7.4): 0.25625437
• Log P: 2.2164803
• Molar Refractivity: 44.3774 cm^3
• Polarizability: 17.317293 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false