2,4-dichloro-1-(2-chloroethynyl)benzene

C8H3Cl3 — CID 57413219

IUPAC2,4-dichloro-1-(2-chloroethynyl)benzene
SMILESClC#Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H3Cl3/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5H
InChIKeyAPGCWGRHKRPJBT-UHFFFAOYSA-N
MW205.47 g/mol
LogP3.54
Rot. Bonds

About 2,4-dichloro-1-(2-chloroethynyl)benzene

2,4-dichloro-1-(2-chloroethynyl)benzene (PubChem CID 57413219) has the molecular formula C8H3Cl3 and a molecular weight of 205.47 g/mol. Its IUPAC name is 2,4-dichloro-1-(2-chloroethynyl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(2-chloroethynyl)benzene
PubChem CID57413219
Molecular FormulaC8H3Cl3
Molecular Weight205.47 g/mol
Exact Mass203.93
IUPAC Name2,4-dichloro-1-(2-chloroethynyl)benzene
SMILESClC#Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H3Cl3/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5H
InChIKeyAPGCWGRHKRPJBT-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis[2-(2,4-dichlorophenyl)ethynyl]silane
CID 154699158
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
methane;1,2,4-trichlorobenzene
CID 157397102
2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
CID 68919281
sodium;hydride;1,2,4-trichlorobenzene
CID 173452443
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
formonitrile;1,2,4-trichlorobenzene
CID 174386520
1,2-dichlorobenzene;1,2,4-trichlorobenzene
CID 161216251
2-(4-chloro-2-fluorophenyl)ethynyl-trimethyl-λ4-sulfane
CID 134443610
calcium 2,4-dichlorophenolate
CID 3019582

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(2-chloroethynyl)benzene?
The IUPAC name of 2,4-dichloro-1-(2-chloroethynyl)benzene (CID 57413219) is 2,4-dichloro-1-(2-chloroethynyl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(2-chloroethynyl)benzene?
The canonical SMILES for 2,4-dichloro-1-(2-chloroethynyl)benzene is ClC#Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(2-chloroethynyl)benzene?
The InChIKey is APGCWGRHKRPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5H.
What are the key properties of 2,4-dichloro-1-(2-chloroethynyl)benzene?
2,4-dichloro-1-(2-chloroethynyl)benzene has a molecular weight of 205.47 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(2-chloroethynyl)benzene is sourced from PubChem (CID 57413219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).