2,3,6-trimethylbenzoyl chloride

C10H11ClO — CID 20662008

IUPAC2,3,6-trimethylbenzoyl chloride
SMILESCc1ccc(C)c(C(=O)Cl)c1C
InChIInChI=1S/C10H11ClO/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3
InChIKeyUQGSIPYAIFXEFG-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.99
Rot. Bonds1

About 2,3,6-trimethylbenzoyl chloride

2,3,6-trimethylbenzoyl chloride (PubChem CID 20662008) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 2,3,6-trimethylbenzoyl chloride.

Molecular Properties

Compound Name2,3,6-trimethylbenzoyl chloride
PubChem CID20662008
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name2,3,6-trimethylbenzoyl chloride
SMILESCc1ccc(C)c(C(=O)Cl)c1C
InChIInChI=1S/C10H11ClO/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3
InChIKeyUQGSIPYAIFXEFG-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.99
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

2-iodo-3,6-dimethylbenzoyl chloride
CID 171002077
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
aluminum tris(2,3,6-trimethylbenzoate)
CID 22604250
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
2-bromo-3-fluoro-6-methylbenzoyl chloride
CID 171033248
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
2-chloro-3,4-dimethylbenzoyl chloride
CID 173294556
ethyl 2,3,6-trimethylbenzoate
CID 13126297
6-methyl-2,3-bis(trifluoromethyl)benzoyl chloride
CID 118849301
1,3-dimethylnaphthalene-2-carbonyl chloride
CID 54124479
lithium phenyl-(2,3,6-trimethylbenzoyl)phosphanide
CID 141016257
6-methylisoquinoline-5-carbonyl chloride
CID 125452017

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethylbenzoyl chloride?
The IUPAC name of 2,3,6-trimethylbenzoyl chloride (CID 20662008) is 2,3,6-trimethylbenzoyl chloride.
What is the SMILES notation for 2,3,6-trimethylbenzoyl chloride?
The canonical SMILES for 2,3,6-trimethylbenzoyl chloride is Cc1ccc(C)c(C(=O)Cl)c1C.
What is the InChIKey of 2,3,6-trimethylbenzoyl chloride?
The InChIKey is UQGSIPYAIFXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3.
What are the key properties of 2,3,6-trimethylbenzoyl chloride?
2,3,6-trimethylbenzoyl chloride has a molecular weight of 182.65 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethylbenzoyl chloride is sourced from PubChem (CID 20662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).