3-(2,4,5-trifluorophenyl)prop-2-enoic acid

• ChemBase ID: 8208
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=C\c1c(cc(c(c1)F)F)F)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(F)c(cc1F)F
• InChI: InChI=1S/C9H5F3O2/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,(H,13,14)/b2-1+
• InChIKey: KFVQEUPEGKJFCW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,4,5-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,4,5-trifluorophenyl)prop-2-enoic acid
• Synonyms: 2,4,5-Trifluorocinnamic acid 98%; 2,4,5-Trifluorocinnamic acid; 2,4,5-Trifluorocinnamic acid; 2,4,5-三氟苯丙烯酸

Database IDs

• CAS Number: 247170-17-8
• MDL Number: MFCD00061211
• PubChem SID: 160971515
• PubChem CID: 5708777

CALCULATED PROPERTIES

• Acid pKa: 2.9730837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07714832
• LogD (pH = 7.4): -0.91350883
• Log P: 2.564192
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 15.555974 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188°C; 187-189°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%