1,3-dichloro-4-methyl-2-(trichloromethyl)benzene

C8H5Cl5 — CID 101286849

IUPAC1,3-dichloro-4-methyl-2-(trichloromethyl)benzene
SMILESCc1ccc(Cl)c(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C8H5Cl5/c1-4-2-3-5(9)6(7(4)10)8(11,12)13/h2-3H,1H3
InChIKeyPTDGJQWTWHZWFC-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.13
Rot. Bonds

About 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene

1,3-dichloro-4-methyl-2-(trichloromethyl)benzene (PubChem CID 101286849) has the molecular formula C8H5Cl5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-4-methyl-2-(trichloromethyl)benzene
PubChem CID101286849
Molecular FormulaC8H5Cl5
Molecular Weight278.39 g/mol
Exact Mass275.88
IUPAC Name1,3-dichloro-4-methyl-2-(trichloromethyl)benzene
SMILESCc1ccc(Cl)c(C(Cl)(Cl)Cl)c1Cl
InChIInChI=1S/C8H5Cl5/c1-4-2-3-5(9)6(7(4)10)8(11,12)13/h2-3H,1H3
InChIKeyPTDGJQWTWHZWFC-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.13
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

1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
CID 23312569
4,5-dichloro-8-methyl-2-(trichloromethyl)quinoline
CID 23313791
(1S)-1-(2,6-dichloro-3-methylphenyl)ethanol
CID 143190021
1-chloro-2-fluoro-4-methyl-3-(trifluoromethyl)benzene
CID 130776855
2,4-dichloro-3-(2-methylbut-3-yn-2-yl)phenol
CID 173364579
1-(2,6-dichloro-3-methylphenyl)pyrrole
CID 43394721
1,2-dichloro-3-(2,3-dichloro-6-methylphenyl)sulfonyl-4-methylbenzene
CID 154207405
2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate
CID 171591337
2-(2,6-dichlorophenyl)propane-2-thiol
CID 146376660
2-chloro-3,6-dimethylphenol;ethane
CID 144511181
1,3-dichloro-2-[chloro(difluoro)methyl]benzene
CID 174643582
chloro-(2,3-dichloro-6-methylphenyl)-methylsilane
CID 151842892

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene?
The IUPAC name of 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene (CID 101286849) is 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene?
The canonical SMILES for 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene is Cc1ccc(Cl)c(C(Cl)(Cl)Cl)c1Cl.
What is the InChIKey of 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene?
The InChIKey is PTDGJQWTWHZWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl5/c1-4-2-3-5(9)6(7(4)10)8(11,12)13/h2-3H,1H3.
What are the key properties of 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene?
1,3-dichloro-4-methyl-2-(trichloromethyl)benzene has a molecular weight of 278.39 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene is sourced from PubChem (CID 101286849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).