CAS 30132-23-1 Ethyl 3-bromo-2-oxocyclohexanecarboxylate (HCID 121765)

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Basic information

CAS: 30132-23-1
Standard SMILES: CCOC(=O)C1CCCC(Br)C1=O
InChIKey: VKCMWLOBUILIOQ-UHFFFAOYSA-N
Molecular formula: C9H13BrO3
Average molar mass: 249.1 g/mol
Monoisotopic mass: 248.00480638

Names & identifiers

Preferred name: Ethyl 3-bromo-2-oxocyclohexanecarboxylate
IUPAC: ethyl 3-bromo-2-oxocyclohexane-1-carboxylate
English name: ethyl 3-bromo-2-oxocyclohexanecarboxylate
Molecular formula: C9H13BrO3
Molecular weight: 249.1

Names & synonyms

Ethyl 3-bromo-2-oxocyclohexanecarboxylate30132-23-1EINECS 250-065-6RefChem:138680250-065-6ethyl 3-bromo-2-oxocyclohexane-1-carboxylateMFCD00019455Cyclohexanecarboxylicacid, 3-bromo-2-oxo-, ethyl esterethyl 6-bromocyclohexanone-2-carboxylateCyclohexanecarboxylic acid, 3-bromo-2-oxo-, ethyl ester2-carbethoxy-6-bromocyclohexanone3-Bromo-2-oxo-cyclohexanecarboxylic Acid Ethyl Ester; 2-Bromo-6-(carbethoxy)cyclohexanone; 2-Bromo-6-(ethoxycarbonyl)cyclohexanone; 2-Carbethoxy-6-bromocyclohexanone; 6-Bromo-2-(carbethoxy)cyclohexanone; Ethyl 6-bromocyclohexanone-2-carboxylate

Show more names

6-Bromo-2-(carbethoxy)cyclohexanone2-Bromo-6-(ethoxycarbonyl)cyclohexanone

2-Oxo-3-bromocyclohexanecarboxylic acid ethyl esterSCHEMBL16174373-Bromo-2-oxo-1-cyclohexanecarboxylic acid ethyl esterDTXSID609525512-bromo-6-carboethoxycyclohexanoneCS-M0083FBA132232-Bromo-6-(carbethoxy)cyclohexanone

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 215

Physicochemical properties

Boiling point: 90 · 90-95 °C(Press: 0.02 Torr)
Density: 1.453 · 1.453
refractive index: 1.528 · 1.5280
storage temp.: -20 °C · -20°C Freezer
solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
form: Oil
pka: 10.39 · 10.39±0.40(Predicted)
color: Light-yellow
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (97.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (97.5%)

Safety data

Signal word: Danger
Symbol(GHS): GHS02
Hazard statements: H225
Precautionary statements: P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Applications · 1 item

UsesEthyl 3-Bromo-2-oxocyclohexanecarboxylate is an intermediate in the synthesis of trans-1,2-Dimethylcyclopentane (D464925). trans-1,2-Dimethylcyclopentane was found in sedimentary rocks and was one of the hydrocarbons used to determine its maturation history.