Basic information
- CAS
813-99-0- Standard SMILES
OCC(CCl)(CCl)CCl- InChIKey
VRWHPVMGJTYPLS-UHFFFAOYSA-N- Molecular formula
- C5H9Cl3O
- Average molar mass
- 191.48 g/mol
- Monoisotopic mass
- 189.971898
Names & identifiers
- Preferred name
- 2,2,2-tris-(Chloromethyl)-ethanol
- IUPAC
- 3-chloro-2,2-bis(chloromethyl)propan-1-ol
- English name
- Pentaerythritol trichlorohydrin
- Molecular formula
- C5H9Cl3O
- Molecular weight
- 191.48
Names & synonyms
2,2,2-TRIS-(CHLOROMETHYL)-ETHANOLRefChem:440560632-853-53-chloro-2,2-bis(chloromethyl)propan-1-ol813-99-0Pentaerythritol trichlorohydrin3-chloro-2,2-bis(chloromethyl)-1-PropanolMFCD00087386C5H9Cl3ONSC5240902,2-Bis(chloromethyl)-3-chloro-1-propanol3-CHLORO-2,2-DICHLOROMETHYLPROPANOL
Show more names
3- CHLORO-2,2-BIS(CHLOROMETHYL)-1-PROPANOL1-Propanol,3-chloro-2,2-bis(chloromethyl)-3-Chloro-2,2-bis(chloromethyl) propan-1-ol (Pentaerythrityl trichlorohydrin)
Pentaerythrityl trichlorohydrinSCHEMBL7041016DTXSID301001911NSC405661AKOS006272692DS-7575NSC-405661NSC-524090
Database identifiers
- CAS
813-99-0- PubChem CID
- 347153
- DTXSID
DTXSID301001911- EC Number
- 632-853-5
- Nikkaji
- J1.410.899H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 64.3
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 80 °C · 80 °C
- Boiling point
- 274.39 °C · 274.39°C (rough estimate)
- Density
- 1.4096 · 1.4096 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 13.83 · 13.83±0.10(Predicted)
- InChI
- InChI=1S/C5H9Cl3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
- InChIKey
- VRWHPVMGJTYPLS-UHFFFAOYSA-N
- SMILES
- C(O)C(CCl)(CCl)CCl
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (100%)
Safety data
- hs_code
- 2905599890
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H318
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers29 total
山东玖玥生物科技有限公司15553333686 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
南京毕科生物科技有限公司025-58906079 15151970915 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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