(2-chloro-6-nitrophenyl)methanol

• ChemBase ID: 294780
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: OCc1c([N+](=O)[O-])cccc1Cl
• Canonical SMILES: OCc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-3,10H,4H2
• InChIKey: NXNWDPRVHZOPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-nitrophenyl)methanol
• IUPAC Traditional name: (2-chloro-6-nitrophenyl)methanol
• Synonyms: (2-Chloro-6-nitrophenyl)methanol

Database IDs

• CAS Number: 50907-57-8
• PubChem SID: 180680311
• PubChem CID: 4677571

CALCULATED PROPERTIES

• Acid pKa: 13.980903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7499249
• LogD (pH = 7.4): 1.7499248
• Log P: 1.7499249
• Molar Refractivity: 43.9992 cm^3
• Polarizability: 16.64885 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%