Basic information
- CAS
122551-90-0- Standard SMILES
O=C(O)C(Cl)=C(C(=O)O)C(Cl)Cl- InChIKey
CNMCESFYDAVNPQ-UHFFFAOYSA-N- Molecular formula
- C5H3Cl3O4
- Average molar mass
- 233.43 g/mol
- Monoisotopic mass
- 231.909692
Names & identifiers
- Preferred name
- 2-Chloro-3-(dichloromethyl)but-2-enedioic acid
- IUPAC
- 2-chloro-3-(dichloromethyl)but-2-enedioic acid
- English name
- 2-Chloro-3-(dichloromethyl)-2-butenedioic Acid (cis and trans mixture)
- Molecular formula
- C5H3Cl3O4
- Molecular weight
- 233.43
Names & synonyms
2-chloro-3-(dichloromethyl)but-2-enedioic acid122551-90-02-Butenedioic acid, 2-chloro-3-(dichloromethyl)-DTXSID50861289NS001207582-Chloro-3-(dichloromethyl)-2-butenedioic Acid (cis and trans mixture)
Database identifiers
- CAS
122551-90-0- PubChem CID
- 86382
- DTXSID
DTXSID50861289
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 371.4 · 371.4±42.0 °C(Predicted)
- Density
- 1.822 · 1.822±0.06 g/cm3(Predicted)
- pka
- 0.23 · 0.23±0.44(Predicted)
Chemistry & industry
Applications
Uses2-Chloro-3-(dichloromethyl)-2-butenedioic Acid is mutagenic substance that comes from chlorinated furanone byproduct in disinfected drinking waters.
Suppliers1 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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