3-chloro-5-methylaniline

• ChemBase ID: 70935
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: Nc1cc(cc(c1)C)Cl
• Canonical SMILES: Cc1cc(N)cc(c1)Cl
• InChI: InChI=1S/C7H8ClN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
• InChIKey: XUZCJDBXXYJXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methylaniline
• IUPAC Traditional name: 3-chloro-5-methylaniline
• Synonyms: 3-Chloro-5-methylaniline

Database IDs

• CAS Number: 29027-20-1
• MDL Number: MFCD15527197
• PubChem SID: 162036643
• PubChem CID: 12475434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2540417
• LogD (pH = 7.4): 2.2616875
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.093442 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%