Ethyl 4-(2-bromoacetyl)benzoate

HCID 11966043CAS 81590-55-8

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1ccc(C(=O)CBr)cc1
InChIKey: XMIVTAOFQJBIGO-UHFFFAOYSA-N
Molecular formula: C11H11BrO3
Average molar mass: 271.11 g/mol
Monoisotopic mass: 269.98915631

Names & identifiers

Preferred name: Ethyl 4-(2-bromoacetyl)benzoate
IUPAC: ethyl 4-(2-bromoacetyl)benzoate
English name: Ethyl 4-(2’-Bromoacetyl)benzoate
Molecular formula: C11H11BrO3
Molecular weight: 271.11

Names & synonyms

81590-55-8Ethyl 4-(2-bromoacetyl)benzoateDTXSID30474891RefChem:343660DTXCID10425705856-223-64-(2-bromo-acetyl)-benzoic acid ethyl esterEthyl 4-(2'-Bromoacetyl)benzoate4-(2-Bromoacetyl)benzoic Acid Ethyl EsterMFCD18382322ethyl 4-(bromoacetyl)benzoate4-(2-Bromoacetyl)-benzoic acid ethyl ester

Show more names

Ethyl 4-(2’-Bromoacetyl)benzoate

Benzoic acid, 4-(bromoacetyl)-, ethyl esterEthyl 4-(2 inverted exclamation mark -Bromoacetyl)benzoateethyl 4-bromoacetylbenzoateBenzoic acid, 4-(2-bromoacetyl)-, ethyl esterSCHEMBL393383Ethyl4-(2-bromoacetyl)benzoateXMIVTAOFQJBIGO-UHFFFAOYSA-Nethyl 4-(2-bromoacetyl)-benzoate

Database identifiers

CAS: 81590-55-8
PubChem CID: 11966043
DTXSID: DTXSID30474891
EC Number: 856-223-6

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 75 · 75-76 °C(Solv: hexane (110-54-3))
Boiling point: 355.4 · 355.4±22.0 °C(Predicted)
Density: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
solubility: Chloroform, Dichloromethane, Methanol
form: Solid
color: White
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H315-H318
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H315-H318
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310