(5-chloro-2-methylphenyl)methanamine

• ChemBase ID: 7222
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1(ccc(c(c1)CN)C)Cl
• Canonical SMILES: NCc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H10ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3
• InChIKey: WXDWGQCDPGFBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methylphenyl)methanamine
• IUPAC Traditional name: (5-chloro-2-methylphenyl)methanamine
• Synonyms: 5-Chloro-2-methylbenzylamine

Database IDs

• CAS Number: 27917-13-1
• MDL Number: MFCD01310800
• PubChem SID: 160970529
• PubChem CID: 2757673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.75934565
• LogD (pH = 7.4): 0.26569808
• Log P: 2.2164803
• Molar Refractivity: 44.3774 cm^3
• Polarizability: 17.314463 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/10mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false