1-butyl-4-chlorobenzene

C10H13Cl — CID 524314

IUPAC1-butyl-4-chlorobenzene
SMILESCCCCc1ccc(Cl)cc1
InChIInChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
InChIKeySKNUPXIXICTRJE-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.68
Rot. Bonds3

About 1-butyl-4-chlorobenzene

1-butyl-4-chlorobenzene (PubChem CID 524314) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-butyl-4-chlorobenzene.

Molecular Properties

Compound Name1-butyl-4-chlorobenzene
PubChem CID524314
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-butyl-4-chlorobenzene
SMILESCCCCc1ccc(Cl)cc1
InChIInChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
InChIKeySKNUPXIXICTRJE-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chlorobenzene?
The IUPAC name of 1-butyl-4-chlorobenzene (CID 524314) is 1-butyl-4-chlorobenzene.
What is the SMILES notation for 1-butyl-4-chlorobenzene?
The canonical SMILES for 1-butyl-4-chlorobenzene is CCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-4-chlorobenzene?
The InChIKey is SKNUPXIXICTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3.
What are the key properties of 1-butyl-4-chlorobenzene?
1-butyl-4-chlorobenzene has a molecular weight of 168.67 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chlorobenzene is sourced from PubChem (CID 524314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).