2-Butenoic acid, 2-chloro-3-(dichloromethyl)-4-hydroxy-, (Z)-
Basic information
- CAS
126572-78-9- Standard SMILES
O=C(O)/C(Cl)=C(\CO)C(Cl)Cl- InChIKey
SHGAIAGWDXHJHG-IHWYPQMZSA-N- Molecular formula
- C5H5Cl3O3
- Average molar mass
- 219.45 g/mol
- Monoisotopic mass
- 217.930427
Names & identifiers
- Preferred name
- 2-Butenoic acid, 2-chloro-3-(dichloromethyl)-4-hydroxy-, (Z)-
- IUPAC
- (Z)-2,4,4-trichloro-3-(hydroxymethyl)but-2-enoic acid
- English name
- 2-Chloro-3-(dichloromethyl)-4-hydroxybut-2-enoicacid
- Molecular formula
- C5H5Cl3O3
- Molecular weight
- 219.45
Names & synonyms
(Z)-2-Chloro-3-(dichloromethyl)-4-hydroxybut-2-enoic acidCCRIS 3768126572-78-92-Butenoic acid, 2-chloro-3-(dichloromethyl)-4-hydroxy-, (Z)-RefChem:257922(Z)-2,4,4-trichloro-3-(hydroxymethyl)but-2-enoic acidDTXSID8010305592-Chloro-3-(dichloromethyl)-4-hydroxybut-2-enoicacid2-Butenoic acid, 2,4,4-trichloro-3-(hydroxymethyl)-, (2Z)-
Database identifiers
- CAS
126572-78-9- PubChem CID
- 3036503
- DTXSID
DTXSID801030559
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Boiling point
- 467.576 · 467.576±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.676 · 1.676±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.502 · 1.502±0.44(predicted)
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Compound notes
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