1-(2-chloroethyl)-2-(dichloromethyl)benzene

C9H9Cl3 — CID 70578989

IUPAC1-(2-chloroethyl)-2-(dichloromethyl)benzene
SMILESClCCc1ccccc1C(Cl)Cl
InChIInChI=1S/C9H9Cl3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,9H,5-6H2
InChIKeyADDWAPLZUJMTJU-UHFFFAOYSA-N
MW223.53 g/mol
LogP3.94
Rot. Bonds3

About 1-(2-chloroethyl)-2-(dichloromethyl)benzene

1-(2-chloroethyl)-2-(dichloromethyl)benzene (PubChem CID 70578989) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-(dichloromethyl)benzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-(dichloromethyl)benzene
PubChem CID70578989
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name1-(2-chloroethyl)-2-(dichloromethyl)benzene
SMILESClCCc1ccccc1C(Cl)Cl
InChIInChI=1S/C9H9Cl3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,9H,5-6H2
InChIKeyADDWAPLZUJMTJU-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 53.94
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-(2-bromoethyl)-2-(dichloromethyl)benzene
CID 86151728
1-chloro-2-(2-chloroethyl)benzene
CID 12587535
(1R)-2-amino-1-[2-(3-chloropropyl)phenyl]ethanol
CID 54528476
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-fluorophenyl]sulfanyl-2-fluorobenzene
CID 139757847
1-(2-chloroethyl)-2-(2-chloropropan-2-yl)benzene
CID 141208011
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
3-(2-chloroethyl)-2-[3-(2-chloroethyl)-2-pyridinyl]pyridine
CID 177289121
1-(dichloromethyl)-2-[2-(dichloromethyl)phenyl]selanylbenzene
CID 87592508
[2,3-bis(2-chloroethyl)phenyl]methanamine
CID 67762306
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-(dichloromethyl)benzene?
The IUPAC name of 1-(2-chloroethyl)-2-(dichloromethyl)benzene (CID 70578989) is 1-(2-chloroethyl)-2-(dichloromethyl)benzene.
What is the SMILES notation for 1-(2-chloroethyl)-2-(dichloromethyl)benzene?
The canonical SMILES for 1-(2-chloroethyl)-2-(dichloromethyl)benzene is ClCCc1ccccc1C(Cl)Cl.
What is the InChIKey of 1-(2-chloroethyl)-2-(dichloromethyl)benzene?
The InChIKey is ADDWAPLZUJMTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,9H,5-6H2.
What are the key properties of 1-(2-chloroethyl)-2-(dichloromethyl)benzene?
1-(2-chloroethyl)-2-(dichloromethyl)benzene has a molecular weight of 223.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-(dichloromethyl)benzene is sourced from PubChem (CID 70578989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).