CAS 52062-92-7 4-(2-Bromoethyl)benzoic acid (HCID 104068)

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Basic information

CAS: 52062-92-7
Standard SMILES: O=C(O)c1ccc(CCBr)cc1
InChIKey: BKMRWJWLBHHGCF-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: 4-(2-Bromoethyl)benzoic acid
IUPAC: 4-(2-bromoethyl)benzoic acid
English name: 4-(2-Bromoethyl)benzoic acid
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

4-(2-Bromoethyl)benzoic acid52062-92-7Benzoic acid, 4-(2-bromoethyl)-EINECS 257-632-7p-(b-Bromoethyl)benzoic acid4'-(2-Bromoethyl)benzoic acid318Q74HHX8p-(.beta.-Bromoethyl)benzoic acidUNII-318Q74HHX8DTXSID10200039P-(2-BROMOETHYL)BENZOIC ACID2-(4-CARBOXYPHENYL)ETHYL BROMIDE

Show more names

BromoethylbenzoicacidP(BETA-BROMOETHYL)BENZOIC ACID4-(2-Bromoethyl)benzoic Acid >4-(2-BROMOETHYL)BENZOIC ACID 97%

RefChem:97038p-(beta-Bromoethyl)benzoic acidDTXCID60122530257-632-7BKMRWJWLBHHGCF-UHFFFAOYSA-N4-(bromoethyl)benzoic acidMFCD000165414-(2-Bromoethyl)benzoicAcid

Database identifiers

CAS: 52062-92-7
PubChem CID: 104068
DTXSID: DTXSID10200039
UNII: 318Q74HHX8
EC Number: 257-632-7
Nikkaji: J279.435G

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 206 · 206-208°C
Boiling point: 332.5 · 332.5±25.0 °C(Predicted)
Density: 1.548 · 1.548±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.24 · 4.24±0.10(Predicted)
color: White to Almost white
CAS DataBase Reference: 52062 · 52062-92-7(CAS DataBase Reference)
FDA UNII: 318 Q74HHX8 · 318Q74HHX8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916.39.7900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses4-(2-Bromoethyl)benzoic Acid is a reagent in the synthesis of 5-thia-2,6-diamino-4(3H)-oxopyrimidine as potent inhibitors of glycinamide ribonucleotide transformylase (GART). Also, it is a reagent in the synthesize pyrrole[3,2-d]pyrimidine folate analogs, as potential anticancer agents.