4-tert-butyl-3-chlorobenzoyl chloride

C11H12Cl2O — CID 71365749

IUPAC4-tert-butyl-3-chlorobenzoyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3
InChIKeyLLSNAQAUGBGPDM-UHFFFAOYSA-N
MW231.12 g/mol
LogP4.02
Rot. Bonds1

About 4-tert-butyl-3-chlorobenzoyl chloride

4-tert-butyl-3-chlorobenzoyl chloride (PubChem CID 71365749) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 4-tert-butyl-3-chlorobenzoyl chloride.

Molecular Properties

Compound Name4-tert-butyl-3-chlorobenzoyl chloride
PubChem CID71365749
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name4-tert-butyl-3-chlorobenzoyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3
InChIKeyLLSNAQAUGBGPDM-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 69110
CID 69110
CID 75587
CID 75587
CID 69252
CID 69252
CID 74372
CID 74372
CID 14933
CID 14933
CID 587128
CID 587128
CID 17945
CID 17945
CID 120049
CID 120049
CID 22237
CID 22237
CID 85368
CID 85368
CID 2759486
CID 2759486
CID 11138050
CID 11138050

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chlorobenzoyl chloride?
The IUPAC name of 4-tert-butyl-3-chlorobenzoyl chloride (CID 71365749) is 4-tert-butyl-3-chlorobenzoyl chloride.
What is the SMILES notation for 4-tert-butyl-3-chlorobenzoyl chloride?
The canonical SMILES for 4-tert-butyl-3-chlorobenzoyl chloride is CC(C)(C)c1ccc(C(=O)Cl)cc1Cl.
What is the InChIKey of 4-tert-butyl-3-chlorobenzoyl chloride?
The InChIKey is LLSNAQAUGBGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-3-chlorobenzoyl chloride?
4-tert-butyl-3-chlorobenzoyl chloride has a molecular weight of 231.12 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chlorobenzoyl chloride is sourced from PubChem (CID 71365749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).