4-Chloro-2-butenoic acid
Basic information
- CAS
16197-90-3- Standard SMILES
O=C(O)C=CCCl- InChIKey
TVOMCUWVZVBDBG-UHFFFAOYSA-N- Molecular formula
- C4H5ClO2
- Average molar mass
- 120.53 g/mol
- Monoisotopic mass
- 119.9978071
Names & identifiers
- Preferred name
- 4-Chloro-2-butenoic acid
- IUPAC
- 4-chlorobut-2-enoic acid
- English name
- Amma-chlorocrotonicacid
- Molecular formula
- C4H5ClO2
- Molecular weight
- 120.53
Names & synonyms
4-Chloro-2-butenoic acidSCHEMBL900335SCHEMBL27522478DTXSID60878727SY269163GAMMA-CHLOROCROTONIC ACID4-Chlorobut-2-enoic acidAmma-chlorocrotonicacid(E)-4-chlorobut-2-enoicaci2-Butenoic acid, 4-chloro-(2E)-4-chlorobut-2-enoic acid
Database identifiers
- CAS
16197-90-3- PubChem CID
- 27747
- DTXSID
DTXSID60878727
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 87.7
Physicochemical properties
- Melting point
- 83 °C · 83°C
- Boiling point
- 148.96 °C · 148.96°C (rough estimate)
- Density
- 1.2094 · 1.2094 (rough estimate)
- refractive index
- 1.4704 · 1.4704 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.17 · 4.17±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)
- InChIKey
- TVOMCUWVZVBDBG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CCCl
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H290
- 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
- HS Code
- 2916199590 · 2916199590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916199590
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314-H290
- Precautionary statements
- P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Applications
Uses4-Chloro-2-butenoic Acid is used in the organic synthesis of more complex compounds.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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