chloromethylbenzene;1,2-dichloroethane

C9H11Cl3 — CID 160867492

IUPACchloromethylbenzene;1,2-dichloroethane
SMILESClCCCl.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C2H4Cl2/c8-6-7-4-2-1-3-5-7;3-1-2-4/h1-5H,6H2;1-2H2
InChIKeySLHVDPXWHOOSAC-UHFFFAOYSA-N
MW225.55 g/mol
LogP3.89
Rot. Bonds2

About chloromethylbenzene;1,2-dichloroethane

chloromethylbenzene;1,2-dichloroethane (PubChem CID 160867492) has the molecular formula C9H11Cl3 and a molecular weight of 225.55 g/mol. Its IUPAC name is chloromethylbenzene;1,2-dichloroethane.

Molecular Properties

Compound Namechloromethylbenzene;1,2-dichloroethane
PubChem CID160867492
Molecular FormulaC9H11Cl3
Molecular Weight225.55 g/mol
Exact Mass223.99
IUPAC Namechloromethylbenzene;1,2-dichloroethane
SMILESClCCCl.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C2H4Cl2/c8-6-7-4-2-1-3-5-7;3-1-2-4/h1-5H,6H2;1-2H2
InChIKeySLHVDPXWHOOSAC-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chloromethylbenzene;1,2-dichloroethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloromethylbenzene;ruthenium
CID 161305198
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
chloromethylbenzene;formaldehyde
CID 157080705
chloromethylbenzene;N-methylmethanamine
CID 21478070
chloromethylbenzene;1-(chloromethyl)-4-fluorobenzene
CID 70538509
1-(chloromethyl)-4-phenylbenzene
CID 15463
benzene;benzylbenzene;chloromethylbenzene;ethylbenzene
CID 157380192
chloromethylbenzene;imidazolidine
CID 174595514
chloromethylbenzene;prop-2-enylbenzene
CID 174528909
chloromethylbenzene;ethenoxyethene
CID 175176602
CID 174879273
CID 174879273

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;1,2-dichloroethane?
The IUPAC name of chloromethylbenzene;1,2-dichloroethane (CID 160867492) is chloromethylbenzene;1,2-dichloroethane.
What is the SMILES notation for chloromethylbenzene;1,2-dichloroethane?
The canonical SMILES for chloromethylbenzene;1,2-dichloroethane is ClCCCl.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;1,2-dichloroethane?
The InChIKey is SLHVDPXWHOOSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C2H4Cl2/c8-6-7-4-2-1-3-5-7;3-1-2-4/h1-5H,6H2;1-2H2.
What are the key properties of chloromethylbenzene;1,2-dichloroethane?
chloromethylbenzene;1,2-dichloroethane has a molecular weight of 225.55 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;1,2-dichloroethane is sourced from PubChem (CID 160867492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).