[3-(aminomethyl)phenyl]methanol hydrochloride

• ChemBase ID: 143704
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1cc(cc(c1)CO)CN.Cl
• Canonical SMILES: NCc1cccc(c1)CO.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-5-7-2-1-3-8(4-7)6-10;/h1-4,10H,5-6,9H2;1H
• InChIKey: KRUPXFKQZROJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)phenyl]methanol hydrochloride
• IUPAC Traditional name: [3-(aminomethyl)phenyl]methanol hydrochloride
• Synonyms: [3-(Aminomethyl)phenyl]methanol hydrochloride

Database IDs

• MDL Number: MFCD18071237
• PubChem SID: 162237921
• PubChem CID: 21880608

CALCULATED PROPERTIES

• Acid pKa: 14.9891205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6532013
• LogD (pH = 7.4): -1.6905153
• Log P: 0.33166447
• Molar Refractivity: 41.3473 cm^3
• Polarizability: 16.156628 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H12ClNO

DETAILS

Sigma Aldrich - CBR00928

Other Notes
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Legal Information
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