(3-amino-5-chlorophenyl)methanol

• ChemBase ID: 815622
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: C(O)c1cc(cc(c1)Cl)N
• Canonical SMILES: OCc1cc(N)cc(c1)Cl
• InChI: InChI=1S/C7H8ClNO/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4,9H2
• InChIKey: JXTKFWIYCRWWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-chlorophenyl)methanol
• IUPAC Traditional name: (3-amino-5-chlorophenyl)methanol
• Synonyms: (3-amino-5-chlorophenyl)methanol

Database IDs

• CAS Number: 79944-63-1

CALCULATED PROPERTIES

• Acid pKa: 15.000757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9786801
• LogD (pH = 7.4): 0.9809853
• Log P: 0.9810148
• Molar Refractivity: 42.3791 cm^3
• Polarizability: 15.803948 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%