5-methoxy-2-phenylaniline hydrochloride

• ChemBase ID: 52190
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1cc(ccc1c1ccccc1)OC.Cl
• Canonical SMILES: COc1ccc(c(c1)N)c1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c1-15-11-7-8-12(13(14)9-11)10-5-3-2-4-6-10;/h2-9H,14H2,1H3;1H
• InChIKey: BJOOGZLAYZGSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-phenylaniline hydrochloride
• IUPAC Traditional name: 5-methoxy-2-phenylaniline hydrochloride
• Synonyms: 6-Phenyl-m-anisidine hydrochloride

Database IDs

• CAS Number: 107624-16-8
• MDL Number: MFCD00270121
• PubChem SID: 162056953
• PubChem CID: 2760362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6295385
• LogD (pH = 7.4): 2.633819
• Log P: 2.633874
• Molar Refractivity: 62.3578 cm^3
• Polarizability: 25.025394 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false