CAS 189807-21-4 4-Fluoro-2-(trifluoromethyl)benzoyl chloride (HCID 605680)

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Basic information

CAS: 189807-21-4
Standard SMILES: O=C(Cl)c1ccc(F)cc1C(F)(F)F
InChIKey: OEYHURRIOWWRMD-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O
Average molar mass: 226.55 g/mol
Monoisotopic mass: 225.98085528

Names & identifiers

Preferred name: 4-Fluoro-2-(trifluoromethyl)benzoyl chloride
IUPAC: 4-fluoro-2-(trifluoromethyl)benzoyl chloride
English name: 4-FLUORO-2-(TRIFLUOROMETHYL)BENZOYL CHLORIDE
Molecular formula: C8H3ClF4O
Molecular weight: 226.56

Names & synonyms

4-Fluoro-2-(trifluoromethyl)benzoyl chloride189807-21-4DTXSID20345581RefChem:98951DTXCID10296654620-887-3OEYHURRIOWWRMD-UHFFFAOYSA-NBenzoyl chloride, 4-fluoro-2-(trifluoromethyl)-MFCD000611584-fluoro-2-(trifluoromethyl)benzoylchloride2-Trifluoromethyl-4-fluorobenzoyl chloridealpha,alpha,alpha,4-Tetrafluoro-o-toluoyl Chloride

Show more names

SKL12444-Tetrafluoro-O-Toluoyl Chlorideà,à,à,4-tetrafluoro-o-toluoyl chloride2-(Chlorocarbonyl)-5-fluorobenzotrifluoride4-Fluoro-2-(trifluoromethyl)benzoylChloride>4-Fluoro-2-(trifluoromethyl)benzoylchloride97%4-Fluoro-2-(trifluoromethyl)benzoyl chloride 97%

SCHEMBL679186SBB097011AKOS0052576982-trifluoromethyl-4-fluorobenzoylchloridPS-107374-fluoro-2-trifluoromethylbenzoyl chloride2-trifluoromethyl-4-fluoro-benzoyl chloride4-fluoro-2-trifluoromethyl benzoyl chloride

Database identifiers

CAS

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: 157 °C · 157 °C (lit.)
Density: 1.495 g/mL · 1.495 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.468(lit.)
Flash point: 185 °F · 185 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless to yellow
Water Solubility: Not miscible in water.
Sensitive: Moisture Sensitive
InChI: 1S/C8H3ClF4O/c9-7(14)5-2-1-4(10)3-6(5)8(11,12)13/h1-3H
InChIKey: OEYHURRIOWWRMD-UHFFFAOYSA-N
SMILES: Fc1ccc(C(Cl)=O)c(c1)C(F)(F)F
CAS DataBase Reference: 189807 · 189807-21-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05

Safety & regulation

GHS classification

GHS Classification · 4 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 48 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 23-26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)