(3-chloro-4-methylphenyl)methanamine

• ChemBase ID: 73913
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: Clc1c(ccc(c1)CN)C
• Canonical SMILES: NCc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H10ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: MXIGALIASISPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methylphenyl)methanamine
• IUPAC Traditional name: (3-chloro-4-methylphenyl)methanamine
• Synonyms: (3-Chloro-4-Methylphenyl)MethanaMine; 4-(Aminomethyl)-2-chlorotoluene; 3-Chloro-4-methylbenzylamine

Database IDs

• CAS Number: 67952-93-6
• MDL Number: MFCD00014816
• PubChem SID: 162038832
• PubChem CID: 106225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.76387906
• LogD (pH = 7.4): 0.23120327
• Log P: 2.2164803
• Molar Refractivity: 44.3774 cm^3
• Polarizability: 17.317167 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130°C/15mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%; 98%