4-(4-chloro-2-methoxyphenyl)aniline

• ChemBase ID: 290947
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: Nc1ccc(c2ccc(Cl)cc2OC)cc1
• Canonical SMILES: COc1cc(Cl)ccc1c1ccc(cc1)N
• InChI: InChI=1S/C13H12ClNO/c1-16-13-8-10(14)4-7-12(13)9-2-5-11(15)6-3-9/h2-8H,15H2,1H3
• InChIKey: LXVLGXFUOKOIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-methoxyphenyl)aniline
• IUPAC Traditional name: 4-(4-chloro-2-methoxyphenyl)aniline
• Synonyms: 4'-Chloro-2'-methoxy-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 1334499-96-5
• PubChem SID: 180676478
• PubChem CID: 54759086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2314897
• LogD (pH = 7.4): 3.237837
• Log P: 3.2379186
• Molar Refractivity: 67.1626 cm^3
• Polarizability: 26.812159 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%