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

• ChemBase ID: 8209
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=C\c1cc(c(c(c1)F)F)F)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)/b2-1+
• InChIKey: PHIWFMZBVZFEQJ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trifluorophenyl)prop-2-enoic acid; (2E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,4,5-trifluorophenyl)prop-2-enoic acid; (2E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid
• Synonyms: 3,4,5-Trifluorocinnamic acid 98%; 3,4,5-Trifluorocinnamic acid; 3,4,5-Trifluorocinnamic acid; 3,4,5-三氟肉桂酸; 3,4,5-三氟苯乙烯酸

Database IDs

• CAS Number: 152152-19-7
• MDL Number: MFCD00083529
• PubChem SID: 160971516; 24879613
• PubChem CID: 5708779

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.9566216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06224858
• LogD (pH = 7.4): -0.9153277
• Log P: 2.564192
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 15.552115 Å^3

PROPERTIES

Physical Property

• Melting Point: 195-199 °C(lit.); 195-199°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (predominantly trans); 97+%
• Linear Formula: CF3C6H2CH=CHCO2H

DETAILS

Sigma Aldrich - 559466

Packaging
1 g in glass bottle