Pentafluorobenzoyl chloride (HCID 75256)

Overview

Pentafluorobenzoyl chloride is the acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has a role as a chromatographic reagent. It is a perfluorinated compound and an acyl chloride. It is functionally related to a pentafluorobenzoic acid.

Names & identifiers

Preferred name: Pentafluorobenzoyl chloride
IUPAC: 2,3,4,5,6-pentafluorobenzoyl chloride
English name: Pentafluorobenzoyl chloride
Molecular formula: C7ClF5O
Molecular weight: 230.52

Names & synonyms

Pentafluorobenzoyl chloride2251-50-52,3,4,5,6-Pentafluorobenzoyl chloride4RXU8P4SDSNSC-97002CHEBI:39425DTXSID90177033RefChem:171363DTXCID0099524218-842-4pentafluorobenzoylchloridePerfluorobenzoyl chloride

Show more names

SKL1300Pentafluorobenzoyl cpentaflurobenzyl cyanidePentafluorobenzoylchloride99%PentafluorobenzoylChloride>

Benzoyl chloride, pentafluoro-C7ClF5OMFCD00000657pentafluorobenzoychlorideNSC97002EINECS 218-842-4NSC 97002UNII-4RXU8P4SDS

Database identifiers

CAS: 2251-50-5
PubChem CID: 75256
DTXSID: DTXSID90177033
ChEBI: CHEBI:39425
UNII: 4RXU8P4SDS
EC Number: 218-842-4
Nikkaji: J106.089I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 222

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Boiling point: 158 · 158-159 °C(lit.)
Density: 1.601 g/mL · 1.601 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.453(lit.)
Flash point: None
storage temp.: 30 °C · Store below +30°C.
solubility: soluble in Chloroform
form: Liquid
Specific Gravity: 1.601 · 1.601
color: Clear colorless to light yellow
Water Solubility: decomposes
Sensitive: Lachrymatory
BRN: 2054397 · 2054397
Stability: Moisture Sensitive
InChI: 1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
InChIKey: MYHOHFDYWMPGJY-UHFFFAOYSA-N
SMILES: Fc1c(F)c(F)c(c(F)c1F)C(Cl)=O
CAS DataBase Reference: 2251 · 2251-50-5(CAS DataBase Reference)
FDA UNII: 4 RXU8P4SDS · 4RXU8P4SDS
NIST Chemistry Reference: Pentafluorobenzoyl chloride(2251-50-5)
UNSPSC Code: 12352106 · 12352106
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: 14 · 14-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-19-21
Hazard Note: Corrosive/Lachrymator
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29163900 · 29163900
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 · 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 61 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

F: 10-19-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163900
risk_code: 14-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymator
safety_code: 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)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 4 items

DescriptionPentafluorobenzoyl chloride is the acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has a role as a chromatographic reagent. It is an acyl chloride and a perfluorinated compound. It derives from a pentafluorobenzoic acid.2,3,4,5,6-Pentafluorobenzoyl chloride was used for derivatization of 5-androstenediol, testosterone, estradiol , dihydrotestosterone and estrone in a study to determine their serum levels. 2,3,4,5,6-Pentafluorobenzoyl chloride was used to derivatize dimethylamine(DMA) in study to develop a rapid and accurate GC–MS method for determination of DMA in human urine. 2,3,4,5,6-Pentafluorobenzoyl chloride was used in a study to detect the presence of Enterobacter cloacae in cultures of Leuconostoc mesenteroide by gas chromatography/mass spectrometry.

UsesPentafluorobenzoyl Chloride is a useful analytical reagent in the derivatization amphetamines as well as other primary amines.

UsesA reagent used for deriving primary amines. 2,3,4,5,6-Pentafluorobenzoyl chloride was used for derivatization of 5-androstenediol, testosterone, estradiol , dihydrotestosterone and estrone in a study to determine their serum levels. 2,3,4,5,6-Pentafluorobenzoyl chloride was used to derivative dimethylamine(DMA) in study to develop a rapid and accurate GC-MS method for determination of DMA in human urine. It was used in a study to detect the presence of Enterobacter cloacae in cultures of Leuconostoc mesenteroide by gas chromatography/mass spectrometry.

UsesPentafluorobenzoyl chloride can be used for the derivatization of a variety of analytes including biological amines. There is an extensive use for the derivatization of lipids.

Upstream & downstream products

Downstream products

2,3,4,5,6-Pentafluoroaniline

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Additional notes

DefinitionChEBI: The acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography.