(2-fluoro-6-nitrophenyl)methanol

• ChemBase ID: 98151
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OCc1c(cccc1[N+](=O)[O-])F
• Canonical SMILES: OCc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-3,10H,4H2
• InChIKey: RHZFPVDHVXUSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-nitrophenyl)methanol
• IUPAC Traditional name: (2-fluoro-6-nitrophenyl)methanol
• Synonyms: (2-Fluoro-6-nitrophenyl)methanol; 3-Fluoro-2-(hydroxymethyl)nitrobenzene; 2-Fluoro-6-nitrobenzyl alcohol

Database IDs

• CAS Number: 1643-60-3
• MDL Number: MFCD11110169
• PubChem SID: 162084610
• PubChem CID: 53256693

CALCULATED PROPERTIES

• Acid pKa: 13.863444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2885822
• LogD (pH = 7.4): 1.288582
• Log P: 1.2885822
• Molar Refractivity: 40.415 cm^3
• Polarizability: 14.494209 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53°C

Safety Information

• Storage Warning: Harmful/Irritant