1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene

C10H8Cl6 — CID 87433529

IUPAC1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene
SMILESClCC(Cl)c1cccc(Cl)c1C(Cl)C(Cl)Cl
InChIInChI=1S/C10H8Cl6/c11-4-7(13)5-2-1-3-6(12)8(5)9(14)10(15)16/h1-3,7,9-10H,4H2
InChIKeyQMJMWSADVDVZHD-UHFFFAOYSA-N
MW340.89 g/mol
LogP5.94
Rot. Bonds4

About 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene

1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene (PubChem CID 87433529) has the molecular formula C10H8Cl6 and a molecular weight of 340.89 g/mol. Its IUPAC name is 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene
PubChem CID87433529
Molecular FormulaC10H8Cl6
Molecular Weight340.89 g/mol
Exact Mass337.88
IUPAC Name1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene
SMILESClCC(Cl)c1cccc(Cl)c1C(Cl)C(Cl)Cl
InChIInChI=1S/C10H8Cl6/c11-4-7(13)5-2-1-3-6(12)8(5)9(14)10(15)16/h1-3,7,9-10H,4H2
InChIKeyQMJMWSADVDVZHD-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.89
LogP ≤ 55.94
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

1-chloro-2-(1,2-dichloroethyl)benzene
CID 14832347
2-chloro-2-(2-chlorophenyl)-N-methylethanamine;hydrochloride
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(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423
1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
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CID 171863335
1-chloro-2-(1-chlorobutyl)benzene
CID 18417584
1-chloro-2-(difluoromethyl)-3-propan-2-ylbenzene
CID 169127619
(2S)-2-amino-2-(2,6-dichlorophenyl)acetic acid;hydrochloride
CID 162344171
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
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CID 171861580
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CID 171861609

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene?
The IUPAC name of 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene (CID 87433529) is 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene.
What is the SMILES notation for 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene?
The canonical SMILES for 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene is ClCC(Cl)c1cccc(Cl)c1C(Cl)C(Cl)Cl.
What is the InChIKey of 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene?
The InChIKey is QMJMWSADVDVZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl6/c11-4-7(13)5-2-1-3-6(12)8(5)9(14)10(15)16/h1-3,7,9-10H,4H2.
What are the key properties of 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene?
1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene has a molecular weight of 340.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,2-dichloroethyl)-2-(1,2,2-trichloroethyl)benzene is sourced from PubChem (CID 87433529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).