2-chloro-3-methoxyaniline

• ChemBase ID: 67146
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: Nc1c(c(ccc1)OC)Cl
• Canonical SMILES: COc1cccc(c1Cl)N
• InChI: InChI=1S/C7H8ClNO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,9H2,1H3
• InChIKey: ZWPVZYDSURGWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxyaniline
• IUPAC Traditional name: 2-chloro-3-methoxyaniline
• Synonyms: (2-chloro-3-methoxyphenyl)amine; 2-Chloro-3-methoxyaniline

Database IDs

• CAS Number: 113206-03-4
• MDL Number: MFCD08691737
• PubChem SID: 162032882
• PubChem CID: 22504677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5902307
• LogD (pH = 7.4): 1.5906874
• Log P: 1.5906932
• Molar Refractivity: 42.0264 cm^3
• Polarizability: 15.886599 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%