3,4,5-Trifluorobenzoyl chloride

HCID 2777023CAS 177787-26-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(Cl)c1cc(F)c(F)c(F)c1
InChIKey: YRUNCQNKZIQTEO-UHFFFAOYSA-N
Molecular formula: C7H2ClF3O
Average molar mass: 194.54 g/mol
Monoisotopic mass: 193.9746269

Names & identifiers

Preferred name: 3,4,5-Trifluorobenzoyl chloride
IUPAC: 3,4,5-trifluorobenzoyl chloride
English name: 3,4,5-Trifluorobenzoyl chloride
Molecular formula: C7H2ClF3O
Molecular weight: 194.54

Names & synonyms

3,4,5-Trifluorobenzoyl chloride3,4,5-trifluorobenzoylchloride17787-26-7DTXSID60938991RefChem:485709DTXCID601367504623-691-6671-453-5177787-26-7Benzoyl chloride, 3,4,5-trifluoro-MFCD00083526starbld0001660

Show more names

SKL1228Lasmiditan Impurity 503,4,5-Trifluorobenzoyl chloride 97%Benzoyl chloride, 3,4,5-trifluoro- (9CI)

3 4 5-TRIFLUOROBENZOYL CHLORIDE 97SCHEMBL193908PS-10696D94577Benzoyl chloride,3,4,5-trifluoro-FT-0614142A8122977-(5-amino-5-carboxyvaleramido)cephalosporanicacid

Database identifiers

CAS: 177787-26-7、17787-26-7
PubChem CID: 2777023
DTXSID: DTXSID60938991
EC Number: 623-691-6、671-453-5
Nikkaji: J3.588.010K

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 122 · 122-123℃
Boiling point: 173 · 173-174 °C (lit.)
Density: 1.485 g/mL · 1.4850 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4900(lit.)
Flash point: 154 °F · 154 °F
storage temp.: Inert atmosphere,Room Temperature
form: liquid
color: Clear, faint yellow
Sensitive: Lachrymatory
InChI: 1S/C7H2ClF3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H
InChIKey: YRUNCQNKZIQTEO-UHFFFAOYSA-N
SMILES: Fc1cc(cc(F)c1F)C(Cl)=O
CAS DataBase Reference: 177787 · 177787-26-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive/Lachrymatory
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2916399090 · 2916399090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 L · 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)

Safety & regulation

GHS classification

GHS Classification · 6 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.

Hazard information

Hazard Classes and Categories · 2 items

Skin Corr. 1B (100%)；Eye Dam. 1 (100%)

Skin Corr. 1 (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2916399090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymatory
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: 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)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications

Uses3,4,5-Trifluorobenzoyl chloride may be used as one of the reactant to synthesize 3,4,5-trifluoro-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-pyridin-2-ylbenzamide.