CAS 216144-70-6 5-Fluoro-2-(trifluoromethyl)benzoyl chloride (HCID 2737560)

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Basic information

CAS: 216144-70-6
Standard SMILES: O=C(Cl)c1cc(F)ccc1C(F)(F)F
InChIKey: VHTVVTDYYXQDHS-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O
Average molar mass: 226.55 g/mol
Monoisotopic mass: 225.9808551

Names & identifiers

Preferred name: 5-Fluoro-2-(trifluoromethyl)benzoyl chloride
IUPAC: 5-fluoro-2-(trifluoromethyl)benzoyl chloride
English name: 5-Fluoro-2-(trifluoromethyl)benzoyl chloride
Molecular formula: C8H3ClF4O
Molecular weight: 226.56

Names & synonyms

5-Fluoro-2-(trifluoromethyl)benzoyl chloride216144-70-6DTXSID30372141RefChem:303131DTXCID90323174624-327-9MFCD000835345-Fluoro-2-(trifluoromethyl)benzoylChlorideBenzoyl chloride, 5-fluoro-2-(trifluoromethyl)-5-fluoro-2-trifluoromethylbenzoyl chloride5-Fluoro-2-trifluoromethyl-benzoyl chlorideSCHEMBL936738

Show more names

SKL1246OTF-BOC-5Fà,à,à,5-tertafluoro-o-toluoyl chloride2-TRIFLUOROMETHYL-5-FLUOROBENZOYL CHLORIDE3-Fluoro-6-trifluoromethylbenzoyl chloride5-Fluoro-2-(trifluoromethyl)benzoylchloride97%5-Fluoro-2-(trifluoromethyl)benzoylChloride>Benzoyl chloride, 5-fluoro-2-(trifluoromethyl)-5-Fluoro-2-(trifluoromethyl)benzoyl chloride 97%

SCHEMBL29789772SBB067921AKOS015853220PS-107385-fluoro 2-trifluoromethyl benzoyl chlorideF0769F0079185-Fluoro-2-(trifluoromethyl)benzoyl chloride, 97%

Database identifiers

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Physicochemical properties

Boiling point: 169 °C · 169 °C (lit.)
Density: 1.5 g/mL · 1.5 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.463(lit.)
Flash point: 188 °F · 188 °F
storage temp.: Inert atmosphere,Room Temperature
form: liquid
Specific Gravity: 1.5 · 1.500
color: Clear, colourless
Sensitive: Moisture Sensitive
InChI: 1S/C8H3ClF4O/c9-7(14)5-3-4(10)1-2-6(5)8(11,12)13/h1-3H
InChIKey: VHTVVTDYYXQDHS-UHFFFAOYSA-N
SMILES: Fc1ccc(c(c1)C(Cl)=O)C(F)(F)F
CAS DataBase Reference: 216144 · 216144-70-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.