1-chloropropylbenzene

C9H11Cl — CID 524241

IUPAC1-chloropropylbenzene
SMILESCCC(Cl)c1ccccc1
InChIInChI=1S/C9H11Cl/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyMZMVVHAHSRJOEO-UHFFFAOYSA-N
MW154.64 g/mol
LogP3.38
Rot. Bonds2

About 1-chloropropylbenzene

1-chloropropylbenzene (PubChem CID 524241) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 1-chloropropylbenzene.

Molecular Properties

Compound Name1-chloropropylbenzene
PubChem CID524241
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name1-chloropropylbenzene
SMILESCCC(Cl)c1ccccc1
InChIInChI=1S/C9H11Cl/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyMZMVVHAHSRJOEO-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 53.38
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

Toluene
CID 1140
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
Benzyl Chloride
CID 7503
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Benzotrichloride
CID 7367
Propylbenzene
CID 7668
Benzal chloride
CID 7411
Isobutylbenzene
CID 10870
Allylbenzene
CID 9309

Frequently Asked Questions

What is the IUPAC name of 1-chloropropylbenzene?
The IUPAC name of 1-chloropropylbenzene (CID 524241) is 1-chloropropylbenzene.
What is the SMILES notation for 1-chloropropylbenzene?
The canonical SMILES for 1-chloropropylbenzene is CCC(Cl)c1ccccc1.
What is the InChIKey of 1-chloropropylbenzene?
The InChIKey is MZMVVHAHSRJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of 1-chloropropylbenzene?
1-chloropropylbenzene has a molecular weight of 154.64 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropylbenzene is sourced from PubChem (CID 524241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).