(4-chloro-2-methylphenyl)methanamine

• ChemBase ID: 7221
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1c(cc(c(c1)CN)C)Cl
• Canonical SMILES: NCc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H10ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5,10H2,1H3
• InChIKey: WTSJOJUKDNGALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methylphenyl)methanamine
• IUPAC Traditional name: (4-chloro-2-methylphenyl)methanamine
• Synonyms: 4-Chloro-2-methylbenzylamine; 2-(Aminomethyl)-5-chlorotoluene

Database IDs

• CAS Number: 27917-11-9
• MDL Number: MFCD00047932
• PubChem SID: 160970528
• PubChem CID: 2757672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.76739836
• LogD (pH = 7.4): 0.2026279
• Log P: 2.2164803
• Molar Refractivity: 44.3774 cm^3
• Polarizability: 17.317215 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false