3-methoxy-4-phenylaniline hydrochloride

• ChemBase ID: 52188
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1cc(c(cc1)c1ccccc1)OC.Cl
• Canonical SMILES: COc1cc(N)ccc1c1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-9-11(14)7-8-12(13)10-5-3-2-4-6-10;/h2-9H,14H2,1H3;1H
• InChIKey: RQDFSDFBXBZRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-phenylaniline hydrochloride
• IUPAC Traditional name: 3-methoxy-4-phenylaniline hydrochloride
• Synonyms: 4-Phenyl-m-anisidine hydrochloride

Database IDs

• CAS Number: 206761-86-6
• MDL Number: MFCD01569251
• PubChem SID: 162056951
• PubChem CID: 2760361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6209178
• LogD (pH = 7.4): 2.6337085
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.027672 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-237°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false