3-butylbenzene-1,2-dicarbonyl chloride

C12H12Cl2O2 — CID 18925831

IUPAC3-butylbenzene-1,2-dicarbonyl chloride
SMILESCCCCc1cccc(C(=O)Cl)c1C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-2-3-5-8-6-4-7-9(11(13)15)10(8)12(14)16/h4,6-7H,2-3,5H2,1H3
InChIKeyCGHDFHJKJRNLAR-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.79
Rot. Bonds5

About 3-butylbenzene-1,2-dicarbonyl chloride

3-butylbenzene-1,2-dicarbonyl chloride (PubChem CID 18925831) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 3-butylbenzene-1,2-dicarbonyl chloride.

Molecular Properties

Compound Name3-butylbenzene-1,2-dicarbonyl chloride
PubChem CID18925831
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name3-butylbenzene-1,2-dicarbonyl chloride
SMILESCCCCc1cccc(C(=O)Cl)c1C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-2-3-5-8-6-4-7-9(11(13)15)10(8)12(14)16/h4,6-7H,2-3,5H2,1H3
InChIKeyCGHDFHJKJRNLAR-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-6-methylbenzoyl chloride
CID 22919764
3-butylphthalic acid;hydrate
CID 174841186
3-butylphthalate
CID 22401953
bis(3-butylphthalate);cobalt
CID 158616915
3-butyl-2-carbamoylbenzoic acid
CID 20544630
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
3-butyl-2-hydroxybenzoic acid
CID 18681512
2-butylbenzamide
CID 15468173
azane;2-butylbenzoic acid
CID 174819524
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982

Frequently Asked Questions

What is the IUPAC name of 3-butylbenzene-1,2-dicarbonyl chloride?
The IUPAC name of 3-butylbenzene-1,2-dicarbonyl chloride (CID 18925831) is 3-butylbenzene-1,2-dicarbonyl chloride.
What is the SMILES notation for 3-butylbenzene-1,2-dicarbonyl chloride?
The canonical SMILES for 3-butylbenzene-1,2-dicarbonyl chloride is CCCCc1cccc(C(=O)Cl)c1C(=O)Cl.
What is the InChIKey of 3-butylbenzene-1,2-dicarbonyl chloride?
The InChIKey is CGHDFHJKJRNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-2-3-5-8-6-4-7-9(11(13)15)10(8)12(14)16/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-butylbenzene-1,2-dicarbonyl chloride?
3-butylbenzene-1,2-dicarbonyl chloride has a molecular weight of 259.13 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbenzene-1,2-dicarbonyl chloride is sourced from PubChem (CID 18925831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).