CAS 586-75-4 4-Bromobenzoyl chloride (HCID 68515)

Names & identifiers

Preferred name: 4-Bromobenzoyl chloride
IUPAC: 4-bromobenzoyl chloride
English name: 4-Bromobenzoyl chloride
Molecular formula: C7H4BrClO
Molecular weight: 219.46

Names & synonyms

4-Bromobenzoyl chlorideBenzoyl chloride, 4-bromo-NSC 7091EINECS 209-580-1DTXSID2060412RefChem:98180DTXCID7042439209-580-1DENKGPBHLYFNGK-UHFFFAOYSA-N586-75-4p-Bromobenzoyl chloride4-Bromobenzoylchloride

Show more names

4-BromobenzoyLAKOS BBS-00003926Of broMine chloride4-Bromobenzoyl chlor4-Brorobenzoylchloride4-bromo-benzoylchlorid4-Brombenzoesαurechlorid

Benzoyl chloride, p-bromo-p-Bromobenzoyl chloride, p-bromo-MFCD000006834-bromo-benzoyl chlorideNSC-70914-bromobenzoic acid chloridep-Brombenzoylchlorid4bromobenzoyl chloride

Database identifiers

CAS: 586-75-4
PubChem CID: 68515
DTXSID: DTXSID2060412
UNII: W72HA95JJC
EC Number: 209-580-1
Nikkaji: J94.963I

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 130

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 36 · 36-39 °C(lit.)
Boiling point: 246 °C · 246 °C
Density: 1.6111 · 1.6111 (rough estimate)
refractive index: 1.5963 · 1.5963 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
form: Low Melting Solid
color: White to light brown
Water Solubility: Soluble in methanol. Reacts with water forming Hcl.
Sensitive: Moisture Sensitive
BRN: 636641 · 636641
Stability: Moisture Sensitive
InChI: 1S/C7H4BrClO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey: DENKGPBHLYFNGK-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccc(Br)cc1
CAS DataBase Reference: 586 · 586-75-4(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Benzoyl chloride, 4-bromo-(586-75-4)
EPA Substance Registry System: 4 · Benzoyl chloride, 4-bromo- (586-75-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-37
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 19 · 19-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29163900 · 29163900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 Kg · 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, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 64 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzoyl chloride, 4-bromo-

4-Bromobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

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

Safety data

F: 19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 34-37
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314-H290
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoyl chloride, 4-bromo-: ACTIVE

Applications

Uses4-Bromobenzoyl chloride is used in the synthesis of HIV-1 protease inhibitors. It is also used in the synthesis of oxazoles, cyclohexanone derivatives as analgesic and antimicrobial agents.

Upstream & downstream products

Downstream products

2-(4-Bromophenyl)-5-(1-naphthyl)-1,3,4-oxadiazole 2-(4-Bromophenyl)-5-phenyl-1,3,4-oxadiazole 4-Bromo-4'-methoxybenzophenone 2-(4-Bromo-phenyl)-1H-imidazole 1-(4-bromophenyl)-2-chloroethan-1-one 3-(4-Bromo-phenyl)-3-oxo-propionic acid methyl ester 4-Bromo-3'-chlorobenzophenone Methanone, (4-bromophenyl)-1H-indol-3-yl-4-bromo-N-(6-methylpyridin-2-yl)benzamide 4-BroMo-N,N-dicyclohexylbenzaMide, 97%N-(2-aminoethyl)-4-bromobenzamide 4-bromo-N-(3,4-dimethoxyphenyl)benzamide

Suppliers100 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]

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

Changzhou Carman Chemical Co., Ltd.15061933924

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

429 records

New reaction record

HRID 15326As reactantuspto-grants-2010_06

HRID 23923As reactantuspto-grants-2005_02

HRID 31421As reactantuspto-grants-2008_09

HRID 35989As reactantuspto-grants-1995_05

HRID 37203As reactantuspto-grants-1995_05

HRID 45590As reactantuspto-grants-2013_09

HRID 60375As reactantuspto-grants-2016_09

HRID 81364As reactantuspto-grants-2014_09

Compound notes

Loading…

Basic information