1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene

C9H8Cl4 — CID 164664880

IUPAC1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene
SMILESCc1c(C)c(CCl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl4/c1-4-5(2)7(11)9(13)8(12)6(4)3-10/h3H2,1-2H3
InChIKeyNXPYFMCJHHJLJX-UHFFFAOYSA-N
MW257.97 g/mol
LogP5.00
Rot. Bonds1

About 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene

1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene (PubChem CID 164664880) has the molecular formula C9H8Cl4 and a molecular weight of 257.97 g/mol. Its IUPAC name is 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene
PubChem CID164664880
Molecular FormulaC9H8Cl4
Molecular Weight257.97 g/mol
Exact Mass255.94
IUPAC Name1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene
SMILESCc1c(C)c(CCl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl4/c1-4-5(2)7(11)9(13)8(12)6(4)3-10/h3H2,1-2H3
InChIKeyNXPYFMCJHHJLJX-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.97
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrachloro-5,6-dimethylbenzene;dihydrochloride
CID 172812732
3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol
CID 86201321
trichloro-[(2,3,4,5-tetrachloro-6-methylphenyl)methyl]silane
CID 87841973
1,4-bis(2-chloroethyl)-2,3,5,6-tetramethylbenzene
CID 91872066
1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
CID 10878929
1-(chloromethyl)-4-ethenyl-2,3,5,6-tetramethylbenzene
CID 21412770
1,3,5-tris(chloromethyl)-2,4-dimethylbenzene
CID 4130329
2-chloro-4-(chloromethyl)-1-methoxy-3,5-dimethylbenzene
CID 22754053
1-bromo-3,4-dichloro-2,5,6-trimethylbenzene
CID 13202029
2-chloro-3-(chloromethyl)-5-(difluoromethyl)-4-methylpyridine
CID 119006119
1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene
CID 130788055
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene?
The IUPAC name of 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene (CID 164664880) is 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene.
What is the SMILES notation for 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene?
The canonical SMILES for 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene is Cc1c(C)c(CCl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene?
The InChIKey is NXPYFMCJHHJLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl4/c1-4-5(2)7(11)9(13)8(12)6(4)3-10/h3H2,1-2H3.
What are the key properties of 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene?
1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene has a molecular weight of 257.97 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-(chloromethyl)-5,6-dimethylbenzene is sourced from PubChem (CID 164664880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).