4-chloro-2-methoxy-5-methylaniline

• ChemBase ID: 251301
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1c(c(cc(c1OC)N)C)Cl
• Canonical SMILES: COc1cc(Cl)c(cc1N)C
• InChI: InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3
• InChIKey: XBAPOWUMJRIKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-5-methylaniline
• IUPAC Traditional name: 4-chloro-2-methoxy-5-methylaniline
• Synonyms: 4-chloro-2-methoxy-5-methylaniline

Database IDs

• MDL Number: MFCD00007847
• PubChem SID: 164307211
• PubChem CID: 80782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0963013
• LogD (pH = 7.4): 2.1040154
• Log P: 2.1041148
• Molar Refractivity: 47.0676 cm^3
• Polarizability: 17.615492 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%