1-chloro-4-methylbenzene;1,2,4-trichlorobenzene

C13H10Cl4 — CID 90450640

IUPAC1-chloro-4-methylbenzene;1,2,4-trichlorobenzene
SMILESCc1ccc(Cl)cc1.Clc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl.C6H3Cl3/c1-6-2-4-7(8)5-3-6;7-4-1-2-5(8)6(9)3-4/h2-5H,1H3;1-3H
InChIKeyZBCRDSLRHWYRMC-UHFFFAOYSA-N
MW308.04 g/mol
LogP6.30
Rot. Bonds

About 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene

1-chloro-4-methylbenzene;1,2,4-trichlorobenzene (PubChem CID 90450640) has the molecular formula C13H10Cl4 and a molecular weight of 308.04 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1,2,4-trichlorobenzene
PubChem CID90450640
Molecular FormulaC13H10Cl4
Molecular Weight308.04 g/mol
Exact Mass305.95
IUPAC Name1-chloro-4-methylbenzene;1,2,4-trichlorobenzene
SMILESCc1ccc(Cl)cc1.Clc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl.C6H3Cl3/c1-6-2-4-7(8)5-3-6;7-4-1-2-5(8)6(9)3-4/h2-5H,1H3;1-3H
InChIKeyZBCRDSLRHWYRMC-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.04
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methane;1,2,4-trichlorobenzene
CID 157397102
sodium;hydride;1,2,4-trichlorobenzene
CID 173452443
1-chloro-4-methylbenzene;zinc
CID 174694335
1,2-dichlorobenzene;1,2,4-trichlorobenzene
CID 161216251
formonitrile;1,2,4-trichlorobenzene
CID 174386520
1,2-dichloro-4-methylbenzene;zinc
CID 174694337
sulfuryl dichloride;1,2,4-trichlorobenzene
CID 77134549
carbon monoxide;1-chloro-4-methylbenzene;chromium(6+)
CID 11986165
1,2-dichloro-4-methylbenzene;1,3-xylene
CID 158244707
nitrous acid;1,2,4-trichlorobenzene
CID 174763822
1,2-dichloro-4-[(Z)-2-(4-methylphenyl)ethenyl]benzene
CID 129289672
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene?
The IUPAC name of 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene (CID 90450640) is 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene.
What is the SMILES notation for 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene?
The canonical SMILES for 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene is Cc1ccc(Cl)cc1.Clc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene?
The InChIKey is ZBCRDSLRHWYRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C6H3Cl3/c1-6-2-4-7(8)5-3-6;7-4-1-2-5(8)6(9)3-4/h2-5H,1H3;1-3H.
What are the key properties of 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene?
1-chloro-4-methylbenzene;1,2,4-trichlorobenzene has a molecular weight of 308.04 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1,2,4-trichlorobenzene is sourced from PubChem (CID 90450640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).