Basic information
- CAS
76-40-4- Standard SMILES
CC(Cl)C(Cl)(Cl)C(O)O- InChIKey
QVYLNOUOIXTUGA-UHFFFAOYSA-N- Molecular formula
- C4H7Cl3O2
- Average molar mass
- 193.45 g/mol
- Monoisotopic mass
- 191.951163
Names & identifiers
- Preferred name
- Butylchloral hydrate
- IUPAC
- 2,2,3-trichlorobutane-1,1-diol
- English name
- 2,2,3-trichlorobutane-1,1-diol
- Molecular formula
- C4H7Cl3O2
- Molecular weight
- 193.46
Names & synonyms
2,2,3-Trichlorobutane-1,1-diolBUTYLCHLORAL HYDRATE76-40-42,2,3-TRICHLORO-1,1-BUTANEDIOLEINECS 200-958-190FG67M3EK1,1-Butanediol, 2,2,3-trichloro-DTXSID00875573RefChem:571825DTXCID801013694200-958-1UNII-90FG67M3EK
Show more names
Butyrchloral hydrate
SCHEMBL9618897QVYLNOUOIXTUGA-UHFFFAOYSA-NAKOS024333505NS00041053Q27271320
Database identifiers
- CAS
76-40-4- PubChem CID
- 6443
- DTXSID
DTXSID00875573- UNII
- 90FG67M3EK
- EC Number
- 200-958-1
- Nikkaji
- J9.109J
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 93.8
Physicochemical properties
- Boiling point
- 279 · 279.0±35.0 °C(Predicted)
- Density
- 1.553 · 1.553±0.06 g/cm3(Predicted)
- pka
- 11.17 · 11.17±0.41(Predicted)
- FDA UNII
- 90 FG67M3EK · 90FG67M3EK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3249
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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