(4-amino-3-methylphenyl)methanol

• ChemBase ID: 61414
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Nc1c(cc(cc1)CO)C
• Canonical SMILES: OCc1ccc(c(c1)C)N
• InChI: InChI=1S/C8H11NO/c1-6-4-7(5-10)2-3-8(6)9/h2-4,10H,5,9H2,1H3
• InChIKey: LHNQRSHWDUNLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-methylphenyl)methanol
• IUPAC Traditional name: (4-amino-3-methylphenyl)methanol
• Synonyms: 4-(Hydroxymethyl)-2-methylaniline

Database IDs

• CAS Number: 88990-57-2
• MDL Number: MFCD04038446
• PubChem SID: 162027155
• PubChem CID: 1514189

CALCULATED PROPERTIES

• Acid pKa: 15.188423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8687201
• LogD (pH = 7.4): 0.89011174
• Log P: 0.89039147
• Molar Refractivity: 42.6155 cm^3
• Polarizability: 15.688309 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%