(3-fluoro-5-nitrophenyl)methanol

• ChemBase ID: 291693
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OCc1cc([N+](=O)[O-])cc(F)c1
• Canonical SMILES: OCc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-3,10H,4H2
• InChIKey: VIPAPHQBEJJKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-5-nitrophenyl)methanol
• IUPAC Traditional name: (3-fluoro-5-nitrophenyl)methanol
• Synonyms: (3-Fluoro-5-nitrophenyl)methanol

Database IDs

• CAS Number: 883987-74-4
• MDL Number: MFCD13185621
• PubChem SID: 180677224
• PubChem CID: 66907232

CALCULATED PROPERTIES

• Acid pKa: 14.419781
• 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: 14.493955 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%