(4-fluoro-3-nitrophenyl)methanol

• ChemBase ID: 147276
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1cc(c(cc1CO)[N+](=O)[O-])F
• Canonical SMILES: OCc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
• InChIKey: MKWJZTFMDWSRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-nitrophenyl)methanol
• IUPAC Traditional name: (4-fluoro-3-nitrophenyl)methanol
• Synonyms: 4-Fluoro-3-nitrobenzyl alcohol; 4-Fluoro-3-nitrobenzyl alcohol; 4-氟-3-硝基苄醇

Database IDs

• CAS Number: 20274-69-5
• MDL Number: MFCD01861396
• PubChem SID: 24874587; 162241466
• PubChem CID: 4167587

CALCULATED PROPERTIES

• Acid pKa: 14.622028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2885822
• LogD (pH = 7.4): 1.2885822
• Log P: 1.2885822
• Molar Refractivity: 40.415 cm^3
• Polarizability: 14.4946995 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-44 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: FC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 526916

Packaging
5 g in glass bottle