3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 100565
• Molecular Formular: C10H6ClF3O2
• Molecular Mass: 250.6016496
• Monoisotopic Mass: 250.00084177
• SMILES: O=C(/C=C/c1c(ccc(c1)C(F)(F)F)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)
• InChIKey: BRSLZIOZUPZJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: 2-Chloro-5-(trifluoromethyl)cinnamic acid; (2E)-3-[2-chloro-5-(trifluoromethyl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD03002852
• PubChem SID: 162086674
• PubChem CID: 2060003

CALCULATED PROPERTIES

• Acid pKa: 3.4262412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5555192
• LogD (pH = 7.4): 0.22184749
• Log P: 3.6179795
• Molar Refractivity: 53.8384 cm^3
• Polarizability: 19.423775 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%