CAS 126917-10-0 2-Fluoro-4-(trifluoromethyl)benzoyl chloride (HCID 145580)

Substructure search Find similar structures

Basic information

CAS: 126917-10-0
Standard SMILES: O=C(Cl)c1ccc(C(F)(F)F)cc1F
InChIKey: OOAHPLWBUUTFMV-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O
Average molar mass: 226.55 g/mol
Monoisotopic mass: 225.98085528

Names & identifiers

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

Names & synonyms

2-Fluoro-4-(trifluoromethyl)benzoyl chloride126917-10-0DTXSID80155325RefChem:87069DTXCID9077816624-765-0OOAHPLWBUUTFMV-UHFFFAOYSA-NBenzoyl chloride, 2-fluoro-4-(trifluoromethyl)-MFCD000611552-fluoro-4-trifluoromethylbenzoyl chloride4-trifluoromethyl-2-fluorobenzoyl chloride2-Fluoro-4-trifluoromethyl-benzoyl chloride

Show more names

SKL1237à,à,à,2-tetrafluoro-p-toluoyl chloride2-fluoro-4-trifluoromethylberu:oyl chloride2-Fluoro-4-(trifluoromethyl)benzoylchloride97%2-Fluoro-4-(trifluoromethyl)benzoyl chloride 97%

2-fluoro-4-trifluoromethyl-1-benzenecarbonyl chlorideAS-407452-Fluoro-4-(trifluoromethyl)benzoyl chloride, 98%2-Fluoro-4-(trifluoromethyl)-1-benzenecarbonyl chloride2-fluoro-4-(trifluoromethyl)benzoylchlorideALPHA,ALPHA,ALPHA,2-TETRAFLUORO-P-TOLUOYL CHLORIDEFT-06123272-Fluoro-4-trifluoromethyl

Database identifiers

CAS: 126917-10-0

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: 188 · 188-189 °C (lit.)
Density: 1.5 g/mL · 1.5 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.466(lit.)
Flash point: 178 °F · 178 °F
form: Liquid
color: Clear colorless
Sensitive: Moisture Sensitive
BRN: 4251456 · 4251456
InChI: 1S/C8H3ClF4O/c9-7(14)5-2-1-4(3-6(5)10)8(11,12)13/h1-3H
InChIKey: OOAHPLWBUUTFMV-UHFFFAOYSA-N
SMILES: Fc1cc(ccc1C(Cl)=O)C(F)(F)F
CAS DataBase Reference: 126917 · 126917-10-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements

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 47 reports by companies from 3 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: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)