(3-chloro-5-nitrophenyl)methanol

• ChemBase ID: 806431
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: C(O)c1cc(cc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: OCc1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-3,10H,4H2
• InChIKey: LKBQUSJJIYIBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-nitrophenyl)methanol
• IUPAC Traditional name: (3-chloro-5-nitrophenyl)methanol
• Synonyms: (3-CHLORO-5-NITROPHENYL)METHANOL

Database IDs

• CAS Number: 79944-62-0

CALCULATED PROPERTIES

• Acid pKa: 14.476457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499249
• LogD (pH = 7.4): 1.7499249
• Log P: 1.7499249
• Molar Refractivity: 43.9992 cm^3
• Polarizability: 16.643635 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%