1,2,3,4-tetrachlorobutane

C8H12Cl8 — CID 155672172

IUPAC1,2,3,4-tetrachlorobutane
SMILESClCC(Cl)C(Cl)CCl.ClCC(Cl)C(Cl)CCl
InChIInChI=1S/2C4H6Cl4/c2*5-1-3(7)4(8)2-6/h2*3-4H,1-2H2
InChIKeyRWPIROCPWBKVIR-UHFFFAOYSA-N
MW391.81 g/mol
LogP5.36
Rot. Bonds6

About 1,2,3,4-tetrachlorobutane

1,2,3,4-tetrachlorobutane (PubChem CID 155672172) has the molecular formula C8H12Cl8 and a molecular weight of 391.81 g/mol. Its IUPAC name is 1,2,3,4-tetrachlorobutane.

Molecular Properties

Compound Name1,2,3,4-tetrachlorobutane
PubChem CID155672172
Molecular FormulaC8H12Cl8
Molecular Weight391.81 g/mol
Exact Mass387.84
IUPAC Name1,2,3,4-tetrachlorobutane
SMILESClCC(Cl)C(Cl)CCl.ClCC(Cl)C(Cl)CCl
InChIInChI=1S/2C4H6Cl4/c2*5-1-3(7)4(8)2-6/h2*3-4H,1-2H2
InChIKeyRWPIROCPWBKVIR-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.81
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trichloropentanoic acid
CID 56627751
2,3,4-trichlorobutane-1,1-diol
CID 118276207
1,2,3,4-tetrachloropentane
CID 14572537
1,2,3-trichloro-1-(chloromethoxy)propane
CID 88829524
ethoxyethane;1,2,3-trichlorohexane
CID 89439403
1,1,2,2,3,4,5-heptachloropentane
CID 174383953
1,2,3-trichloropropane;hydrate
CID 172556253
1,2-dichloropropane;titanium
CID 88762967
alumane;1,2-dichloroethanol
CID 174606739
(2S,3R)-1,3-dichloro-2,4-difluorobutane
CID 55301115
2-chloro-1,1,1-trifluoroethane;1,2-dichloro-1-fluoroethane
CID 157357085
2,3-dichloro-N-ethyl-1-silylpropan-1-amine
CID 173059356

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachlorobutane?
The IUPAC name of 1,2,3,4-tetrachlorobutane (CID 155672172) is 1,2,3,4-tetrachlorobutane.
What is the SMILES notation for 1,2,3,4-tetrachlorobutane?
The canonical SMILES for 1,2,3,4-tetrachlorobutane is ClCC(Cl)C(Cl)CCl.ClCC(Cl)C(Cl)CCl.
What is the InChIKey of 1,2,3,4-tetrachlorobutane?
The InChIKey is RWPIROCPWBKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6Cl4/c2*5-1-3(7)4(8)2-6/h2*3-4H,1-2H2.
What are the key properties of 1,2,3,4-tetrachlorobutane?
1,2,3,4-tetrachlorobutane has a molecular weight of 391.81 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachlorobutane is sourced from PubChem (CID 155672172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).