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

• ChemBase ID: 14986
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1ccc(c(c1)/C=C/C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
• InChIKey: AMVYAIXPAGBXOM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: trans-3-[2-(Trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[2-(Trifluoromethyl)phenyl]acrylic acid; trans-2-(Trifluoromethyl)cinnamic acid 98%; 2-(Trifluoromethyl)cinnamic acid; 2-(Trifluoromethyl)cinnamic acid; 2-(三氟甲基)肉桂酸

Database IDs

• CAS Number: 98386-81-3; 2062-25-1
• EC Number: 218-168-0
• MDL Number: MFCD00004381
• Beilstein Number: 2617007
• PubChem SID: 160978293; 24853950
• PubChem CID: 719625

CALCULATED PROPERTIES

• Acid pKa: 3.848812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3588676
• LogD (pH = 7.4): -0.22534923
• Log P: 3.0139349
• Molar Refractivity: 49.0336 cm^3
• Polarizability: 17.425547 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-199°C; 199°C; 199-205°C; 205-207 °C(lit.)
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: CF3C6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 233080

Packaging
5 g in glass bottle