Basic information
- CAS
12712-28-6- Standard SMILES
O=S(=O)(O)O.OCC(CO)(CCl)CCl- InChIKey
HROJKPIFOUEBIR-UHFFFAOYSA-N- Molecular formula
- C5H12Cl2O6S
- Average molar mass
- 271.12 g/mol
- Monoisotopic mass
- 269.9731647
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2,2-bis(chloromethyl)-, sulfate
- IUPAC
- 2,2-bis(chloromethyl)propane-1,3-diol;sulfuric acid
- English name
- 1,3-Propanediol, 2,2-bis(chloromethyl)-, sulfate
- Molecular formula
- C5H12Cl2O6S
- Molecular weight
- 271.11
Names & synonyms
1,3-Propanediol, 2,2-bis(chloromethyl)-, sulfatePhilips 260512712-28-6EINECS 235-780-3DTXSID00155408RefChem:72930DTXCID6077899235-780-32,2-bis(chloromethyl)propane-1,3-diol;sulfuric acidHROJKPIFOUEBIR-UHFFFAOYSA-NSulfuric acid--2,2-bis(chloromethyl)propane-1,3-diol (1/1)PHILLIPS2605
Database identifiers
- CAS
12712-28-6- PubChem CID
- 83026
- DTXSID
DTXSID00155408- EC Number
- 235-780-3
Properties
Computed structural properties
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- EWG's Food Scores
- 1 · 1
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 20 mg/kg TXAPA9 21,315,72
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
- Toxicity
- LD50 orl-rat: 20 mg/kg TXAPA9 21,315,72
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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