1,3-Dichloro-2,2-bis(chloromethyl)propane
Basic information
- CAS
3228-99-7- Standard SMILES
ClCC(CCl)(CCl)CCl- InChIKey
KPZGRMZPZLOPBS-UHFFFAOYSA-N- Molecular formula
- C5H8Cl4
- Average molar mass
- 209.9 g/mol
- Monoisotopic mass
- 207.938011
Overview
RN from CA Index Guide 1984, p.1032G; RN not in Chemline 8/84; structure given in first source
Names & identifiers
- Preferred name
- 1,3-Dichloro-2,2-bis(chloromethyl)propane
- IUPAC
- 1,3-dichloro-2,2-bis(chloromethyl)propane
- English name
- Pentaerythrityl tetrachloride
- Molecular formula
- C5H8Cl4
- Molecular weight
- 209.93
Names & synonyms
Pentaerythrityl tetrachloride3228-99-71,3-Dichloro-2,2-bis(chloromethyl)propanePropane, 1,3-dichloro-2,2-bis(chloromethyl)-CHR4T8ZQS6NSC-405471NSC-408644DTXSID90186029RefChem:171354DTXCID50108520221-763-8Tetrachloride
Show more names
Pentene tetrachloridepentaerythritoltetrachloridePentaerythritylTetrachloride>Pentaerythrityltetrachloride,97%Pentaerythrityl tetrachloride, 99+%
Tetrakis(chloromethyl)methanePentaerythritol tetrachlorideMethane, tetrakis(chloromethyl)-MFCD000009422,2-Bis(chloromethyl)-1,3-dichloropropane1,3-Dichloro-2,2-bis(chloromethyl) propaneC5H8Cl4Propane,3-dichloro-2,2-bis(chloromethyl)-
Database identifiers
- CAS
3228-99-7- PubChem CID
- 76700
- DTXSID
DTXSID90186029- UNII
- CHR4T8ZQS6
- EC Number
- 221-763-8
- Nikkaji
- J13.026E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 51.8
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Melting point
- 94 · 94-96 °C(lit.)
- Boiling point
- 110 °C12 · 110 °C12 mm Hg(lit.)
- Density
- 1.3266 · 1.3266 (estimate)
- refractive index
- 1.4931 · 1.4931 (estimate)
- Flash point
- 110 °C/12mm · 110°C/12mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Insoluble in water.
- BRN
- 1698943 · 1698943
- InChI
- InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2
- InChIKey
- KPZGRMZPZLOPBS-UHFFFAOYSA-N
- SMILES
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2903.19.6050
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesNeopentyl bromide and pentaerythrityl tetrachloride were shown here to be non-mutagenic to 7 strains of Salmonella typhimurium.
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Related reactions
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Compound notes
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