6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 261149
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(c2c([nH]cn2)cc(c1)F)C(=O)O
• Canonical SMILES: Fc1cc(C(=O)O)c2c(c1)[nH]cn2
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
• InChIKey: QYORNABIQXMJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12912801
• PubChem SID: 164317059
• PubChem CID: 45791687

CALCULATED PROPERTIES

• Acid pKa: 0.7347895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23843272
• LogD (pH = 7.4): -1.5018333
• Log P: -0.11422634
• Molar Refractivity: 42.4411 cm^3
• Polarizability: 16.699766 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%