1,2-dichloro-4-methyl-5-(trichloromethyl)benzene

C8H5Cl5 — CID 14121751

IUPAC1,2-dichloro-4-methyl-5-(trichloromethyl)benzene
SMILESCc1cc(Cl)c(Cl)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl5/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3
InChIKeyJZWZPWDFZGTMIF-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.13
Rot. Bonds

About 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene

1,2-dichloro-4-methyl-5-(trichloromethyl)benzene (PubChem CID 14121751) has the molecular formula C8H5Cl5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-methyl-5-(trichloromethyl)benzene
PubChem CID14121751
Molecular FormulaC8H5Cl5
Molecular Weight278.39 g/mol
Exact Mass275.88
IUPAC Name1,2-dichloro-4-methyl-5-(trichloromethyl)benzene
SMILESCc1cc(Cl)c(Cl)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl5/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3
InChIKeyJZWZPWDFZGTMIF-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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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene?
The IUPAC name of 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene (CID 14121751) is 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene?
The canonical SMILES for 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene is Cc1cc(Cl)c(Cl)cc1C(Cl)(Cl)Cl.
What is the InChIKey of 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene?
The InChIKey is JZWZPWDFZGTMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl5/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3.
What are the key properties of 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene?
1,2-dichloro-4-methyl-5-(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 1,2-dichloro-4-methyl-5-(trichloromethyl)benzene is sourced from PubChem (CID 14121751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).