4-Bromo-2-butenoic acid

HCID 84140

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20629-35-0
Standard SMILES: O=C(O)C=CCBr
InChIKey: DOTGZROJTAUYFQ-UHFFFAOYSA-N
Molecular formula: C4H5BrO2
Average molar mass: 164.99 g/mol
Monoisotopic mass: 163.9472915

Names & identifiers

Preferred name: 4-Bromo-2-butenoic acid
IUPAC: 4-bromobut-2-enoic acid
English name: (E)-4-bromobut-2-enoic acid
Molecular formula: C4H5BrO2
Molecular weight: 164.98

Names & synonyms

4-bromo-2-butenoic acid20629-35-0MFCD000827012-Butenoic acid, 4-bromo-4-Bromo-but-2-enoic acidSCHEMBL26711DOTGZROJTAUYFQ-UHFFFAOYSA-NDTXSID401022833AKOS028110253SY043281Neratinib Impurity 19(E)-4-bromobut-2-enoic acid

Database identifiers

CAS: 20629-35-0
PubChem CID: 84140
DTXSID: DTXSID401022833

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 87.7

Physicochemical properties

Melting point: 73 · 73-74 °C(Solv: ligroine (8032-32-4))
Boiling point: 287.6 · 287.6±23.0 °C(Predicted)
Density: 1.718 · 1.718±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.13 · 4.13±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 290 · H290-H314
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H290-H314
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405