3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride

• ChemBase ID: 100777
• Molecular Formular: C10H6ClF3O
• Molecular Mass: 234.6022496
• Monoisotopic Mass: 234.00592715
• SMILES: O=C(/C=C/c1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: ClC(=O)/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3O/c11-9(15)5-4-7-2-1-3-8(6-7)10(12,13)14/h1-6H
• InChIKey: HGQSKTQYEWJJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride; (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride; (2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
• Synonyms: (E)-3-[3-(Trifluoromethyl)phenyl]acryloyl chloride; (2E)-3-[3-(Trifluoromethyl)phenyl]prop-2-enoyl chloride; 3-[(1E)-3-Chloro-3-oxoprop-1-en-1-yl]benzotrifluoride; trans-3-(Trifluoromethyl)cinnamoyl chloride 97%; trans-3-(Trifluoromethyl)cinnamoyl chloride; 反式-3-(三氟甲基)肉桂酰氯

Database IDs

• CAS Number: 64379-91-5
• MDL Number: MFCD00075514
• PubChem SID: 24862910; 162086956
• PubChem CID: 5375564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5472643
• LogD (pH = 7.4): 3.5472643
• Log P: 3.5472643
• Molar Refractivity: 52.8921 cm^3
• Polarizability: 18.844093 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148 °C/60 mmHg(lit.); 148°C
• Flash Point: 201.2 °F; 94 °C; 94°C
• Density: 1.372; 1.372 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4CH=CHCOCl

DETAILS

Sigma Aldrich - 368482

Packaging
1, 5 g in glass bottle