4-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]butanoic acid

• ChemBase ID: 17744
• Molecular Formular: C12H11F3N2O2
• Molecular Mass: 272.2231496
• Monoisotopic Mass: 272.07726226
• SMILES: c12n(c(nc1cccc2)C(F)(F)F)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2/c13-12(14,15)11-16-8-4-1-2-5-9(8)17(11)7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)
• InChIKey: HQUSGKZLJZMIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]butanoic acid
• Synonyms: 4-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]butanoic acid; 4-(2-Trifluoromethyl-benzoimidazol-1-yl)-butyric acid; 4-[2-(Trifluoromethyl)-1H-benzimidazol-1-yl]butanoic acid 97%

Database IDs

• CAS Number: 876728-42-6
• MDL Number: MFCD07397470
• PubChem SID: 160981051
• PubChem CID: 6494232

CALCULATED PROPERTIES

• Acid pKa: 4.295652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4934257
• LogD (pH = 7.4): -0.23856638
• Log P: 2.5301394
• Molar Refractivity: 60.8551 cm^3
• Polarizability: 23.672644 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142.5-144.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%