(5-fluoro-2-nitrophenyl)methanol

• ChemBase ID: 264819
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: [N+](=O)(c1c(cc(cc1)F)CO)[O-]
• Canonical SMILES: OCc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2
• InChIKey: CWOZQRGVHQIIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-nitrophenyl)methanol
• IUPAC Traditional name: (5-fluoro-2-nitrophenyl)methanol
• Synonyms: (5-fluoro-2-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD06202666
• PubChem SID: 164320729
• PubChem CID: 12016493

CALCULATED PROPERTIES

• Acid pKa: 14.180003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2885822
• LogD (pH = 7.4): 1.2885821
• Log P: 1.2885822
• Molar Refractivity: 40.415 cm^3
• Polarizability: 14.493706 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%