Basic information
- CAS
17790-81-7- Standard SMILES
COC(=O)CC(=O)CBr- InChIKey
CZRWOPRGDPUSDE-UHFFFAOYSA-N- Molecular formula
- C5H7BrO3
- Average molar mass
- 195.01 g/mol
- Monoisotopic mass
- 193.95785618
Names & identifiers
- Preferred name
- Methyl 4-bromo-3-oxobutanoate
- IUPAC
- methyl 4-bromo-3-oxobutanoate
- English name
- methyl 4-bromo-3-oxo-butanoate
- Molecular formula
- C5H7BrO3
- Molecular weight
- 195.01
Names & synonyms
Methyl 4-bromo-3-oxobutanoate17790-81-7DTXSID00304277RefChem:355626DTXCID70255409methyl 4-bromo-3-oxo-butanoateButanoic acid,4-bromo-3-oxo-, methyl esterMFCD14635860Methyl 4-bromo-3-oxobutyrateButanoic acid, 4-bromo-3-oxo-, methyl estermethyl 4-bromoacetoacetateNSC165240
Show more names
4-BROMO-3-OXO-BUTANOIC ACID METHYL ESTER
methyl-4-bromoacetoacetatemethyl4-bromo-3-oxo-butanoateSCHEMBL2764239Methyl 4-bromo-3-oxobutanoate #AKOS040768076NSC-165240s118694-Bromo-3-oxobutyric acid, methyl ester
Database identifiers
- CAS
17790-81-7- PubChem CID
- 295655
- DTXSID
DTXSID00304277- Nikkaji
- J873.414C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Boiling point
- 41 °C · 41 °C(Press: 0.01 Torr)
- Density
- 1.561 · 1.561±0.06 g/cm3(Predicted)
- pka
- 9.53 · 9.53±0.46(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers13 total
常州金和生物科技有限公司18796930758 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
广东顺奥化学试剂有限公司
Related reactions
20 records
Compound notes
Loading…