3,5-bis(trifluoromethyl)benzoyl chloride

• ChemBase ID: 9541
• Molecular Formular: C9H3ClF6O
• Molecular Mass: 276.5629392
• Monoisotopic Mass: 275.97766172
• SMILES: c1(cc(cc(c1)C(=O)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3ClF6O/c10-7(17)4-1-5(8(11,12)13)3-6(2-4)9(14,15)16/h1-3H
• InChIKey: WAKMMQSMEDJRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzoyl chloride
• Synonyms: 3,5-Bis(trifluoromethyl)benzoyl chloride; 3,5-DI(TRIFLUOROMETHYL)BENZOYL CHLORIDE; 3,5-Bis(trifluoromethyl)benzoyl chloride; 3,5-Bis(trifluoromethyl)benzoyl chloride 98%; 3,5-bis-trifluoromethylbenzoyl chloride; 3,5-双(三氟甲基)苯甲酰氯

Database IDs

• CAS Number: 785-56-8
• EC Number: 212-322-0
• MDL Number: MFCD00000387
• Beilstein Number: 2593440
• PubChem SID: 24849256; 24856061; 160972848
• PubChem CID: 101856

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: 17.17044 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67°C/12mm; 65-67°C/12mm
• Flash Point: 161.6 °F; 72 °C; 72°C; 72°C(161°F)
• Density: 1.526; 1.526 g/mL at 25 °C(lit.)
• Refractive Index: 1.4332; n20/D 1.433; n20/D 1.435(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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: ≥98.0% (GC/AT); 97%
• Grade: purum
• Linear Formula: (CF3)2C6H3COCl

DETAILS

MP Biomedicals - 05223247

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 265284

Packaging
1, 5 g in glass bottle