4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene

C9H9Cl3 — CID 19781558

IUPAC4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene
SMILESCC(Cl)c1ccc(Cl)cc1CCl
InChIInChI=1S/C9H9Cl3/c1-6(11)9-3-2-8(12)4-7(9)5-10/h2-4,6H,5H2,1H3
InChIKeyFKIPOBDSQPYMBX-UHFFFAOYSA-N
MW223.53 g/mol
LogP4.38
Rot. Bonds2

About 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene

4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene (PubChem CID 19781558) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene
PubChem CID19781558
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene
SMILESCC(Cl)c1ccc(Cl)cc1CCl
InChIInChI=1S/C9H9Cl3/c1-6(11)9-3-2-8(12)4-7(9)5-10/h2-4,6H,5H2,1H3
InChIKeyFKIPOBDSQPYMBX-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 54.38
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

4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
azane;1,4-dichloro-2-(chloromethyl)benzene
CID 174958411
4-chloro-2-(chloromethyl)-1-iodobenzene
CID 58677341
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
CID 114846416
2,4-dichloro-1-(1-chloro-2-methylpropyl)benzene
CID 63443975
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene?
The IUPAC name of 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene (CID 19781558) is 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene.
What is the SMILES notation for 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene?
The canonical SMILES for 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene is CC(Cl)c1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene?
The InChIKey is FKIPOBDSQPYMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3/c1-6(11)9-3-2-8(12)4-7(9)5-10/h2-4,6H,5H2,1H3.
What are the key properties of 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene?
4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene has a molecular weight of 223.53 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-chloroethyl)-2-(chloromethyl)benzene is sourced from PubChem (CID 19781558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).