1-chloro-4-(2-chloroethyl)-2-methylbenzene

C9H10Cl2 — CID 95405218

IUPAC1-chloro-4-(2-chloroethyl)-2-methylbenzene
SMILESCc1cc(CCCl)ccc1Cl
InChIInChI=1S/C9H10Cl2/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,4-5H2,1H3
InChIKeyVDVKTJWPGNZCFU-UHFFFAOYSA-N
MW189.08 g/mol
LogP3.43
Rot. Bonds2

About 1-chloro-4-(2-chloroethyl)-2-methylbenzene

1-chloro-4-(2-chloroethyl)-2-methylbenzene (PubChem CID 95405218) has the molecular formula C9H10Cl2 and a molecular weight of 189.08 g/mol. Its IUPAC name is 1-chloro-4-(2-chloroethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(2-chloroethyl)-2-methylbenzene
PubChem CID95405218
Molecular FormulaC9H10Cl2
Molecular Weight189.08 g/mol
Exact Mass188.02
IUPAC Name1-chloro-4-(2-chloroethyl)-2-methylbenzene
SMILESCc1cc(CCCl)ccc1Cl
InChIInChI=1S/C9H10Cl2/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,4-5H2,1H3
InChIKeyVDVKTJWPGNZCFU-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.08
LogP ≤ 53.43
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-chloro-4-(2-chloroethyl)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(2-chloroethyl)-2-methylbenzene (CID 95405218) is 1-chloro-4-(2-chloroethyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(2-chloroethyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(2-chloroethyl)-2-methylbenzene is Cc1cc(CCCl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(2-chloroethyl)-2-methylbenzene?
The InChIKey is VDVKTJWPGNZCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2/c1-7-6-8(4-5-10)2-3-9(7)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-chloro-4-(2-chloroethyl)-2-methylbenzene?
1-chloro-4-(2-chloroethyl)-2-methylbenzene has a molecular weight of 189.08 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloroethyl)-2-methylbenzene is sourced from PubChem (CID 95405218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).