3,4-dimethylbenzoyl chloride;methane

C10H13ClO — CID 155746404

IUPAC3,4-dimethylbenzoyl chloride;methane
SMILESC.Cc1ccc(C(=O)Cl)cc1C
InChIInChI=1S/C9H9ClO.CH4/c1-6-3-4-8(9(10)11)5-7(6)2;/h3-5H,1-2H3;1H4
InChIKeyRZZMBOPLAPUSHU-UHFFFAOYSA-N
MW184.67 g/mol
LogP3.32
Rot. Bonds1

About 3,4-dimethylbenzoyl chloride;methane

3,4-dimethylbenzoyl chloride;methane (PubChem CID 155746404) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 3,4-dimethylbenzoyl chloride;methane.

Molecular Properties

Compound Name3,4-dimethylbenzoyl chloride;methane
PubChem CID155746404
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name3,4-dimethylbenzoyl chloride;methane
SMILESC.Cc1ccc(C(=O)Cl)cc1C
InChIInChI=1S/C9H9ClO.CH4/c1-6-3-4-8(9(10)11)5-7(6)2;/h3-5H,1-2H3;1H4
InChIKeyRZZMBOPLAPUSHU-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.32
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

3,4-dimethylbenzamide;3,4-dimethylbenzoyl chloride;methane
CID 159802984
4-isocyano-3-methylbenzoyl chloride
CID 59020787
3-formyl-4-methylbenzoyl chloride
CID 162361859
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
chloro 3,4-dimethylbenzoate
CID 174727966
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(3,4-dimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43337407
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
4-methylbenzoyl chloride
CID 13405
ethane;3-(methoxymethyl)-4-methylbenzoyl chloride
CID 143136390
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzoyl chloride;methane?
The IUPAC name of 3,4-dimethylbenzoyl chloride;methane (CID 155746404) is 3,4-dimethylbenzoyl chloride;methane.
What is the SMILES notation for 3,4-dimethylbenzoyl chloride;methane?
The canonical SMILES for 3,4-dimethylbenzoyl chloride;methane is C.Cc1ccc(C(=O)Cl)cc1C.
What is the InChIKey of 3,4-dimethylbenzoyl chloride;methane?
The InChIKey is RZZMBOPLAPUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.CH4/c1-6-3-4-8(9(10)11)5-7(6)2;/h3-5H,1-2H3;1H4.
What are the key properties of 3,4-dimethylbenzoyl chloride;methane?
3,4-dimethylbenzoyl chloride;methane has a molecular weight of 184.67 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzoyl chloride;methane is sourced from PubChem (CID 155746404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).