3-fluoro-2-nitrophenol

• ChemBase ID: 38207
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: c1cc(c(c(c1)O)N)F
• Canonical SMILES: Nc1c(O)cccc1F
• InChI: InChI=1S/C6H6FNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
• InChIKey: QOZLOYKAFDTQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrophenol; 2-amino-3-fluorophenol
• IUPAC Traditional name: 3-fluoro-2-nitrophenol; 2-amino-3-fluorophenol
• Synonyms: 3-FLUORO-2-NITROPHENOL; 2-Amino-3-fluorophenol; 6-Fluoro-2-hydroxyaniline; 2-Amino-3-fluorophenol 98%

Database IDs

• CAS Number: 53981-23-0; 385-01-3
• MDL Number: MFCD07368754
• PubChem SID: 161001514
• PubChem CID: 2782778

CALCULATED PROPERTIES

• Acid pKa: 9.432595
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9828106
• LogD (pH = 7.4): 0.9794542
• Log P: 0.9834565
• Molar Refractivity: 32.9557 cm^3
• Polarizability: 11.789507 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C; 126-127°C
• Hydrophobicity(logP): 1.062

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%