(3-fluoro-4-nitrophenyl)methanol

• ChemBase ID: 43659
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1cc(cc(c1[N+](=O)[O-])F)CO
• Canonical SMILES: OCc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-3,10H,4H2
• InChIKey: FEMLPDPJKINFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-nitrophenyl)methanol
• IUPAC Traditional name: (3-fluoro-4-nitrophenyl)methanol
• Synonyms: (3-Fluoro-4-nitrophenyl)methanol; (3-Fluoro-4-nitrophenyl)methanol; 2-Fluoro-4-(hydroxymethyl)nitrobenzene; 3-Fluoro-4-nitrobenzyl alcohol 98%

Database IDs

• CAS Number: 503315-74-0
• MDL Number: MFCD03094236
• PubChem SID: 162048422
• PubChem CID: 2774658

CALCULATED PROPERTIES

• Acid pKa: 14.56755
• 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: 14.494614 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C; 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%