3-chloropropylbenzene

C9H11Cl — CID 7706

IUPAC3-chloropropylbenzene
SMILESClCCCc1ccccc1
InChIInChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXZBXAYCCBFTQHH-UHFFFAOYSA-N
MW154.64 g/mol
LogP2.86
Rot. Bonds3

About 3-chloropropylbenzene

3-chloropropylbenzene (PubChem CID 7706) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 3-chloropropylbenzene.

Molecular Properties

Compound Name3-chloropropylbenzene
PubChem CID7706
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name3-chloropropylbenzene
SMILESClCCCc1ccccc1
InChIInChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXZBXAYCCBFTQHH-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-chloropropylbenzene 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

Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
Benzyl Chloride
CID 7503
Butylbenzene
CID 7705
Benzotrichloride
CID 7367
Propylbenzene
CID 7668
Benzal chloride
CID 7411
1,4-Bis(trichloromethyl)benzene
CID 6233
Allylbenzene
CID 9309
trans-beta-METHYLSTYRENE
CID 252325
1-Chloro-4-(chloromethyl)benzene
CID 7723

Frequently Asked Questions

What is the IUPAC name of 3-chloropropylbenzene?
The IUPAC name of 3-chloropropylbenzene (CID 7706) is 3-chloropropylbenzene.
What is the SMILES notation for 3-chloropropylbenzene?
The canonical SMILES for 3-chloropropylbenzene is ClCCCc1ccccc1.
What is the InChIKey of 3-chloropropylbenzene?
The InChIKey is XZBXAYCCBFTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-chloropropylbenzene?
3-chloropropylbenzene has a molecular weight of 154.64 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropylbenzene is sourced from PubChem (CID 7706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).