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

Name: 1,3-dichloro-4-methyl-2-(trichloromethyl)benzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₈H₅Cl₅ — CID 101286849

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1,3-dichloro-4-methyl-2-(trichloromethyl)benzene
PubChem CID	101286849
Molecular Formula	C₈H₅Cl₅
Molecular Weight	278.39 g/mol
Exact Mass	275.88
IUPAC Name	1,3-dichloro-4-methyl-2-(trichloromethyl)benzene
SMILES	Cc1ccc(Cl)c(C(Cl)(Cl)Cl)c1Cl
InChI	InChI=1S/C8H5Cl5/c1-4-2-3-5(9)6(7(4)10)8(11,12)13/h2-3H,1H3
InChIKey	PTDGJQWTWHZWFC-UHFFFAOYSA-N
XLogP	5.13
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	278.39
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 101286849 — identifiers, structure, computed properties (public domain)

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