(2-fluoro-5-nitrophenyl)methanol

• ChemBase ID: 50707
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: [N+](=O)(c1cc(c(cc1)F)CO)[O-]
• Canonical SMILES: OCc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
• InChIKey: IFIOUOYJVOSTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-fluoro-5-nitrophenyl)methanol
• Synonyms: (2-Fluoro-5-nitrophenyl)methanol; 2-Fluoro-5-nitrobenzyl alcohol; (2-Fluoro-5-nitrophenyl)methanol; 2-Fluoro-5-nitrobenzyl alcohol; 2-氟-5-硝基苄醇

Database IDs

• CAS Number: 63878-73-9
• MDL Number: MFCD02683502
• PubChem SID: 162055470; 24874635
• PubChem CID: 4437169

CALCULATED PROPERTIES

• Acid pKa: 14.153223
• 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: 14.493141 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.); 69 - 70 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; >97%; 96%
• Linear Formula: FC6H3(NO2)CH2OH

DETAILS

Sigma Aldrich - 527653

Packaging
5 g in glass bottle