(3-amino-4-chlorophenyl)methanol

• ChemBase ID: 268674
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(ccc(c1)CO)Cl)N
• Canonical SMILES: OCc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C7H8ClNO/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4,9H2
• InChIKey: XKGOGOLMEYUITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-chlorophenyl)methanol
• IUPAC Traditional name: (3-amino-4-chlorophenyl)methanol
• Synonyms: (3-amino-4-chlorophenyl)methanol

Database IDs

• MDL Number: MFCD09908398
• PubChem SID: 164324584
• PubChem CID: 13636475

CALCULATED PROPERTIES

• Acid pKa: 15.060801
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98052907
• LogD (pH = 7.4): 0.98100865
• Log P: 0.9810148
• Molar Refractivity: 42.3791 cm^3
• Polarizability: 15.805581 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%