(2,5-difluoro-4-nitrophenyl)methanol

• ChemBase ID: 43476
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)CO)F
• Canonical SMILES: OCc1cc(F)c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H5F2NO3/c8-5-2-7(10(12)13)6(9)1-4(5)3-11/h1-2,11H,3H2
• InChIKey: RBUYLUYPBHZOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluoro-4-nitrophenyl)methanol
• IUPAC Traditional name: (2,5-difluoro-4-nitrophenyl)methanol
• Synonyms: (2,5-Difluoro-4-nitrophenyl)methanol

Database IDs

• CAS Number: 1160474-68-9
• MDL Number: MFCD09909606
• PubChem SID: 162048239
• PubChem CID: 45588254

CALCULATED PROPERTIES

• Acid pKa: 14.129604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4312841
• LogD (pH = 7.4): 1.4312841
• Log P: 1.4312841
• Molar Refractivity: 40.6314 cm^3
• Polarizability: 14.374118 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 81 °C; 80-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%