(3-amino-5-fluoro-2-nitrophenyl)methanol

• ChemBase ID: 247317
• Molecular Formular: C7H7FN2O3
• Molecular Mass: 186.1404832
• Monoisotopic Mass: 186.04407031
• SMILES: c1([N+](=O)[O-])c(cc(cc1N)F)CO
• Canonical SMILES: OCc1cc(F)cc(c1[N+](=O)[O-])N
• InChI: InChI=1S/C7H7FN2O3/c8-5-1-4(3-11)7(10(12)13)6(9)2-5/h1-2,11H,3,9H2
• InChIKey: CSJRMADSZYPKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-fluoro-2-nitrophenyl)methanol
• IUPAC Traditional name: (3-amino-5-fluoro-2-nitrophenyl)methanol
• Synonyms: (3-amino-5-fluoro-2-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD20037765
• PubChem SID: 164303227
• PubChem CID: 71758196

CALCULATED PROPERTIES

• Acid pKa: 14.233952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1096562
• LogD (pH = 7.4): 1.1096562
• Log P: 1.1096562
• Molar Refractivity: 45.1154 cm^3
• Polarizability: 15.673035 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%