CAS 207981-46-2 2-Fluoro-5-(trifluoromethyl)benzoyl Chloride (HCID 2734880)

Substructure search Find similar structures

Basic information

CAS: 207981-46-2
Standard SMILES: O=C(Cl)c1cc(C(F)(F)F)ccc1F
InChIKey: OFVKAIZITGCCDN-UHFFFAOYSA-N
Molecular formula: C8H3ClF4O
Average molar mass: 226.55 g/mol
Monoisotopic mass: 225.98085528

Names & identifiers

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

Names & synonyms

2-Fluoro-5-(trifluoromethyl)benzoyl chloride207981-46-2DTXSID20370550RefChem:260972DTXCID00321585632-656-42-fluoro-5-trifluoromethylbenzoyl chlorideMFCD00061156Benzoyl chloride, 2-fluoro-5-(trifluoromethyl)-alpha,alpha,alpha,6-Tetrafluoro-m-toluoyl ChlorideAKOS0052558965-trifluoromethyl-2-fluorobenzoyl chloride

Show more names

SKL1232à,à,à,6-tetrafluoro-m-toluoyl chlorideα,α,α,6-Tetrafluoro-m-toluoyl chloride2-Fluoro-5-(trifluoromethyl)benzoylchloride97%2-Fluoro-5-(trifluoromethyl)benzoylChloride>Benzoyl chloride, 2-fluoro-5-(trifluoromethyl)-2-Fluoro-5-(trifluoromethyl)benzoyl chloride 97%2-Fluoro-5-(trifluoroMethyl)benzoyl chloride, 97% 5GR

2-fluoro-5-(trifluoromethyl)benzoylchloride2-Fluoro-5-2-Fluoro-5-trifluoromethyl-benzoyl chlorideSCHEMBL283293BBL100988SBB0970082-fluoro-5-trifluoromethylbenzoylchloridePS-10736

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: 191 °C · 191 °C (lit.)
Density: 1.499 g/mL · 1.499 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.468(lit.)
Flash point: 200 °F · 200 °F
storage temp.: Refrigerator (+4°C)
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.499 · 1.499
Sensitive: Moisture Sensitive
InChI: 1S/C8H3ClF4O/c9-7(14)5-3-4(8(11,12)13)1-2-6(5)10/h1-3H
InChIKey: OFVKAIZITGCCDN-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1C(Cl)=O)C(F)(F)F
CAS DataBase Reference: 207981 · 207981-46-2(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 47 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: H318-H314-H227-H290
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)