Basic information
- CAS
21575-91-7- Standard SMILES
CCOC(=O)CC(=O)c1cccc(Br)c1- InChIKey
JSVMCOQPWKQNGU-UHFFFAOYSA-N- Molecular formula
- C11H11BrO3
- Average molar mass
- 271.11 g/mol
- Monoisotopic mass
- 269.98916
Names & identifiers
- Preferred name
- Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester
- IUPAC
- ethyl 3-(3-bromophenyl)-3-oxopropanoate
- English name
- 3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester
- Molecular formula
- C11H11BrO3
- Molecular weight
- 271.11
Names & synonyms
21575-91-7Ethyl (3-bromobenzoyl)acetateDTXSID00175924Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl esterEthyl 3-bromo-3-oxobenzenepropionateRefChem:325134DTXCID6098415ethyl 3-(3-bromophenyl)-3-oxopropanoateBenzenepropanoic acid,3-bromo-b-oxo-, ethyl esterMFCD03424812SCHEMBL2907603-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
Show more names
Ethyl (3-bromobenzoyl)acetate 95%Ethyl 3-bromo-β-oxobenzenepropanoate2-[(3-bromophenyl)-oxomethyl]butanoate3-Bromo--oxo-benzenepropanoic acid ethyl esterBenzenepropanoic acid, 3-bromo-β-oxo-, ethyl ester3-(3-bromophenyl)-3-keto-propionic acid ethyl ester
AB2832AKOS009260133Ethyl-3-(3-bromophenyl)3-oxopropanoate2-(3-bromobenzoyl)butanoate3-(3-Bromophenyl)-3-oxo-propionic acid ethylester3-(3-Bromo-phenyl)-3-oxo-propionic acid ethylesterJSVMCOQPWKQNGU-UHFFFAOYSA-NEthyl (3-bromobenzoyl)acetate, 95%
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 255 · 255-256 °C(lit.)
- Density
- 1.416 g/mL · 1.416 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.565(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.91 · 9.91±0.46(Predicted)
- Appearance
- Light brown to reddish brown Liquid
- InChI
- 1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
- InChIKey
- JSVMCOQPWKQNGU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1cccc(Br)c1
- CAS DataBase Reference
- 21575 · 21575-91-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesReactant involved in synthesis of: Aroylbenzoxepinones for analgesic activity(Heteroaryl)(carboxamido)arylpyrrole derivatives with Cdc7 kinase inhibitory activityCambinol analogs for sirtuin inhibition and antitumor activityTunePhos-type diphosphine ligands via asymmetric hydrogenation
Upstream & downstream products
Upstream raw materials
Suppliers58 total
Related reactions
3 records
Compound notes
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