(3-fluoro-2-nitrophenyl)methanol

• ChemBase ID: 797943
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: C(O)c1c(c(ccc1)F)[N+](=O)[O-]
• Canonical SMILES: OCc1cccc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-3,10H,4H2
• InChIKey: MMKNOYTVACESCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-nitrophenyl)methanol
• IUPAC Traditional name: (3-fluoro-2-nitrophenyl)methanol
• Synonyms: (3-fluoro-2-nitrophenyl)methanol

Database IDs

• CAS Number: 1214323-11-1

CALCULATED PROPERTIES

• Acid pKa: 14.130595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2885822
• LogD (pH = 7.4): 1.2885821
• Log P: 1.2885822
• Molar Refractivity: 39.4108 cm^3
• Polarizability: 14.495086 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%