1-chloro-4-(1,1-dichloroethyl)benzene

C8H7Cl3 — CID 12861387

IUPAC1-chloro-4-(1,1-dichloroethyl)benzene
SMILESCC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl3/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyBRRIXRACUMABFH-UHFFFAOYSA-N
MW209.50 g/mol
LogP3.99
Rot. Bonds1

About 1-chloro-4-(1,1-dichloroethyl)benzene

1-chloro-4-(1,1-dichloroethyl)benzene (PubChem CID 12861387) has the molecular formula C8H7Cl3 and a molecular weight of 209.50 g/mol. Its IUPAC name is 1-chloro-4-(1,1-dichloroethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1-dichloroethyl)benzene
PubChem CID12861387
Molecular FormulaC8H7Cl3
Molecular Weight209.50 g/mol
Exact Mass207.96
IUPAC Name1-chloro-4-(1,1-dichloroethyl)benzene
SMILESCC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl3/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyBRRIXRACUMABFH-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.50
LogP ≤ 53.99
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

bis(1-tert-butyl-4-chlorobenzene);hydrate
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1-chloro-4-(2-chlorobutan-2-yl)benzene
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chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
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CID 21341108
1-amino-1-(4-chlorophenyl)ethanol
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4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
1-chloro-4-[chloro-[chloro-bis(4-chlorophenyl)methyl]sulfanyl-(4-chlorophenyl)methyl]benzene
CID 88768723
2-amino-2-(4-chlorophenyl)propanal
CID 174641123
2-(4-chlorophenyl)pentan-2-ol
CID 23555553

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1-dichloroethyl)benzene?
The IUPAC name of 1-chloro-4-(1,1-dichloroethyl)benzene (CID 12861387) is 1-chloro-4-(1,1-dichloroethyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1-dichloroethyl)benzene?
The canonical SMILES for 1-chloro-4-(1,1-dichloroethyl)benzene is CC(Cl)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,1-dichloroethyl)benzene?
The InChIKey is BRRIXRACUMABFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of 1-chloro-4-(1,1-dichloroethyl)benzene?
1-chloro-4-(1,1-dichloroethyl)benzene has a molecular weight of 209.50 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1-dichloroethyl)benzene is sourced from PubChem (CID 12861387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).