4-Bromomethyl benzoyl bromide

HCID 4640671

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Basic information

CAS: 876-07-3
Standard SMILES: O=C(Br)c1ccc(CBr)cc1
InChIKey: VUYGJYAPDGKPBF-UHFFFAOYSA-N
Molecular formula: C8H6Br2O
Average molar mass: 277.94 g/mol
Monoisotopic mass: 275.87853901

Names & identifiers

Preferred name: 4-Bromomethyl benzoyl bromide
IUPAC: 4-(bromomethyl)benzoyl bromide
English name: 4-Bromomethyl benzoyl bromide 96
Molecular formula: C8H6Br2O
Molecular weight: 277.94

Names & synonyms

4-Bromomethyl benzoyl bromide876-07-3DTXSID60405113RefChem:291119DTXCID60355967627-805-54-(bromomethyl)benzoyl Bromide4-Bromomethylbenzoylbromide4-Bromomethyl benzoyl bromide, 96%4-BROMOMETHYLBENZOYL BROMIDE4-bromomethyl benzoylbromideSCHEMBL35800

Show more names

4-Bromomethyl benzoyl bromide 96Benzoyl bromide, 4-(bromomethyl)-4-Bromomethyl benzoyl bromide 96%

4-Bromomethyl-benzoyl bromideVUYGJYAPDGKPBF-UHFFFAOYSA-NMFCD00045026AKOS015889346H52875

Database identifiers

CAS: 876-07-3
PubChem CID: 4640671
DTXSID: DTXSID60405113
EC Number: 627-805-5

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 57 · 57-61 °C (lit.)
Boiling point: 100 · 100-112 °C/0.5 mmHg (lit.)
form: Fused Solid
color: White
InChI: 1S/C8H6Br2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
InChIKey: VUYGJYAPDGKPBF-UHFFFAOYSA-N
SMILES: BrCc1ccc(cc1)C(Br)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 35 · 35
Safety Statements: 26 · 26-27-36/37/39
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1A

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
risk_code: 35
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1A
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

Uses4-Bromomethyl benzoyl bromide may be used in the preparation of 4-(bromomethyl)-N-[(S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]benzamide and α-methoxy-ω-4-(bromomethyl) benzoic acid ester-poly(ethylene glycol) 2000.

General Description4-Bromomethyl benzoyl bromide is a para-substituted benzoyl bromide.