4-methoxy-3-phenylaniline hydrochloride

• ChemBase ID: 52187
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1cc(c(cc1)OC)c1ccccc1.Cl
• Canonical SMILES: COc1ccc(cc1c1ccccc1)N.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-13-8-7-11(14)9-12(13)10-5-3-2-4-6-10;/h2-9H,14H2,1H3;1H
• InChIKey: ONIVGWWTHRIXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-phenylaniline hydrochloride
• IUPAC Traditional name: 4-methoxy-3-phenylaniline hydrochloride
• Synonyms: 3-Phenyl-p-anisidine hydrochloride; 6-Methoxy-[1,1'-biphenyl]-3-amine hydrochloride

Database IDs

• CAS Number: 92028-21-2
• MDL Number: MFCD01630736
• PubChem SID: 162056950
• PubChem CID: 2760364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.503361
• LogD (pH = 7.4): 2.6319578
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.030731 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%