2,5-bis(trifluoromethyl)benzoyl chloride

• ChemBase ID: 98691
• Molecular Formular: C9H3ClF6O
• Molecular Mass: 276.5629392
• Monoisotopic Mass: 275.97766172
• SMILES: FC(c1c(cc(cc1)C(F)(F)F)C(=O)Cl)(F)F
• Canonical SMILES: ClC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3ClF6O/c10-7(17)5-3-4(8(11,12)13)1-2-6(5)9(14,15)16/h1-3H
• InChIKey: LRJNPOCQOZWIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzoyl chloride
• Synonyms: 2,5-Bis(trifluoromethyl)benzoyl chloride; 2,5-Bis(trifluoromethyl)benzoyl chloride; 2,5-双(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 393-82-8
• MDL Number: MFCD00074997
• PubChem SID: 162085076; 24860098
• PubChem CID: 2737812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9198554
• LogD (pH = 7.4): 3.9198554
• Log P: 3.9198554
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 17.171633 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185°C
• Flash Point: 165.2 °F; 74 °C
• Density: 1.528 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4315(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• 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: (CF3)2C6H3COCl

DETAILS

Sigma Aldrich - 333042

Packaging
1, 5 g in glass bottle