3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 9234
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: c1c(ccc(c1)C(F)(F)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
• InChIKey: ANRMAUMHJREENI-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid; (2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
• Synonyms: trans-4-(Trifluoromethyl)cinnamic acid; trans-4-(Trifluoromethyl)cinnamic acid; 4-(Trifluoromethyl)cinnamic acid 98%; 4-(Trifluoromethyl)cinnamic acid; 反式-4-(三氟甲基)肉桂酸; 反-4-三氟甲基肉桂酸

Database IDs

• CAS Number: 16642-92-5
• MDL Number: MFCD00002696
• Beilstein Number: 2452800
• PubChem SID: 160972541; 24853951
• PubChem CID: 688070

CALCULATED PROPERTIES

• Acid pKa: 3.8348188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3453608
• LogD (pH = 7.4): -0.23211083
• Log P: 3.0139349
• Molar Refractivity: 49.0336 cm^3
• Polarizability: 17.42438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-231°C; 230-234°C; 230-234°C; 231-233 °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%; 99%
• Linear Formula: CF3C6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 233099

Packaging
5 g in glass bottle