4-chlorobutylbenzene;ethane

C12H19Cl — CID 142108519

IUPAC4-chlorobutylbenzene;ethane
SMILESCC.ClCCCCc1ccccc1
InChIInChI=1S/C10H13Cl.C2H6/c11-9-5-4-8-10-6-2-1-3-7-10;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3
InChIKeyKXOJQZIMSPHCQJ-UHFFFAOYSA-N
MW198.74 g/mol
LogP4.27
Rot. Bonds4

About 4-chlorobutylbenzene;ethane

4-chlorobutylbenzene;ethane (PubChem CID 142108519) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 4-chlorobutylbenzene;ethane.

Molecular Properties

Compound Name4-chlorobutylbenzene;ethane
PubChem CID142108519
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name4-chlorobutylbenzene;ethane
SMILESCC.ClCCCCc1ccccc1
InChIInChI=1S/C10H13Cl.C2H6/c11-9-5-4-8-10-6-2-1-3-7-10;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3
InChIKeyKXOJQZIMSPHCQJ-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
1,4-bis(3-phenylpropyl)benzene
CID 59467322
ethane;methane;2-phenylethylbenzene
CID 158652330
CID 159131095
CID 159131095
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutylbenzene;ethane?
The IUPAC name of 4-chlorobutylbenzene;ethane (CID 142108519) is 4-chlorobutylbenzene;ethane.
What is the SMILES notation for 4-chlorobutylbenzene;ethane?
The canonical SMILES for 4-chlorobutylbenzene;ethane is CC.ClCCCCc1ccccc1.
What is the InChIKey of 4-chlorobutylbenzene;ethane?
The InChIKey is KXOJQZIMSPHCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C2H6/c11-9-5-4-8-10-6-2-1-3-7-10;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3.
What are the key properties of 4-chlorobutylbenzene;ethane?
4-chlorobutylbenzene;ethane has a molecular weight of 198.74 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutylbenzene;ethane is sourced from PubChem (CID 142108519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).