3-(2-methylphenyl)aniline hydrochloride

• ChemBase ID: 144103
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: Cc1ccccc1c1cccc(c1)N.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccc1C.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;/h2-9H,14H2,1H3;1H
• InChIKey: AQCGDYFRDPMZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)aniline hydrochloride
• IUPAC Traditional name: 3-(2-methylphenyl)aniline hydrochloride
• Synonyms: (2′-Methylbiphenyl-3-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD04117325
• PubChem SID: 162238320
• PubChem CID: 2759821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2755592
• LogD (pH = 7.4): 3.3045835
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.359646 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H14ClN

DETAILS

Sigma Aldrich - CBR00938

Other Notes
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Legal Information
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