Basic information
- CAS
21400-41-9- Standard SMILES
ClC(Cl)=CC(Cl)=C(Cl)Cl- InChIKey
WVFBDVFCOCLEFM-UHFFFAOYSA-N- Molecular formula
- C4HCl5
- Average molar mass
- 226.3 g/mol
- Monoisotopic mass
- 223.85208843
Names & identifiers
- Preferred name
- 1,1,2,4,4-Pentachlorobuta-1,3-diene
- IUPAC
- 1,1,2,4,4-pentachlorobuta-1,3-diene
- English name
- 1,1,3,4,4-Pentachloro-1,3-butadiene
- Molecular formula
- C4HCl5
- Molecular weight
- 226.32
Names & synonyms
1,1,2,4,4-pentachlorobuta-1,3-dienePentachloro-1,3-butadiene1,3-Butadiene, pentachloro-DTXSID80943961RefChem:409590DTXCID301372318633-498-921400-41-955880-77-8MFCD019405831,3-Butadiene, 1,1,2,4,4-pentachloro-1,1,2,4,4-Pentachloro-1,3-butadiene
Show more names
1,1,3,4,4-Pentachloro-1,3-butadieneC4HCl5SCHEMBL8973053WVFBDVFCOCLEFM-UHFFFAOYSA-N1,1,2,4,4-Pentachlorobutadiene1,1,2,4,4-Pentachloro-1,3-butadiene #NS00007602InChI=1/C4HCl5/c5-2(4(8)9)1-3(6)7/h1
Database identifiers
- CAS
21400-41-9、55880-77-8- PubChem CID
- 41650
- DTXSID
DTXSID80943961- EC Number
- 633-498-9
- Nikkaji
- J29.171D
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Boiling point
- 54 · 54-55 °C(Press: 3.5 Torr)
- Density
- 1.6159 g/cm3 · 1.6159 g/cm3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P403+P233, P405, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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