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

• ChemBase ID: 7735
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: c1cc(cc(c1)/C=C/C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
• InChIKey: CLKZZEYGXRWYNI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid; (2E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid; (2E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(Trifluoromethoxy)cinnamic acid 96%; trans-3-(Trifluoromethoxy)cinnamic acid; 3-(Trifluoromethoxy)cinnamic acid; 3-(三氟甲氧基)肉桂酸

Database IDs

• CAS Number: 168833-80-5
• MDL Number: MFCD00066337
• PubChem SID: 160971042; 24880992
• PubChem CID: 735840

CALCULATED PROPERTIES

• Acid pKa: 3.6982613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7667112
• LogD (pH = 7.4): 0.26102474
• Log P: 3.5671978
• Molar Refractivity: 46.1302 cm^3
• Polarizability: 18.216722 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 92-96 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97%
• Linear Formula: CF3OC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 579475

Packaging
5, 25 g in glass bottle