3-(aminomethyl)phenol hydrochloride

• ChemBase ID: 261475
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: c1c(O)cccc1CN.Cl
• Canonical SMILES: NCc1cccc(c1)O.Cl
• InChI: InChI=1S/C7H9NO.ClH/c8-5-6-2-1-3-7(9)4-6;/h1-4,9H,5,8H2;1H
• InChIKey: WNOPIURUTIVUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)phenol hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)phenol hydrochloride
• Synonyms: 3-(aminomethyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD06797944
• PubChem SID: 164317385
• PubChem CID: 22058427

CALCULATED PROPERTIES

• Acid pKa: 9.709042
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1315377
• LogD (pH = 7.4): -0.89077336
• Log P: 0.2718738
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301469 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%