3-formyl-4-methylbenzoyl chloride

C9H7ClO2 — CID 162361859

IUPAC3-formyl-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C=O
InChIInChI=1S/C9H7ClO2/c1-6-2-3-7(9(10)12)4-8(6)5-11/h2-5H,1H3
InChIKeyRJNFDHPHSBUCIX-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.19
Rot. Bonds2

About 3-formyl-4-methylbenzoyl chloride

3-formyl-4-methylbenzoyl chloride (PubChem CID 162361859) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-formyl-4-methylbenzoyl chloride.

Molecular Properties

Compound Name3-formyl-4-methylbenzoyl chloride
PubChem CID162361859
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name3-formyl-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1C=O
InChIInChI=1S/C9H7ClO2/c1-6-2-3-7(9(10)12)4-8(6)5-11/h2-5H,1H3
InChIKeyRJNFDHPHSBUCIX-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylbenzoyl chloride;methane
CID 155746404
4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride
CID 143792926
3,4-dimethylbenzamide;3,4-dimethylbenzoyl chloride;methane
CID 159802984
2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde
CID 129257746
3-bromo-4-methylbenzoic acid;deuterio(fluoro)methane;3-formyl-4-methylbenzoic acid
CID 159079572
2,5-dimethylbenzaldehyde;ethane
CID 142106726
5-cyano-4-formyl-2-methylbenzoyl chloride
CID 171017520
2-methyl-5-(2-oxopropyl)benzaldehyde
CID 131034099
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
4-methylbenzoyl chloride
CID 13405
ethane;3-(methoxymethyl)-4-methylbenzoyl chloride
CID 143136390
4-isocyano-3-methylbenzoyl chloride
CID 59020787

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-methylbenzoyl chloride?
The IUPAC name of 3-formyl-4-methylbenzoyl chloride (CID 162361859) is 3-formyl-4-methylbenzoyl chloride.
What is the SMILES notation for 3-formyl-4-methylbenzoyl chloride?
The canonical SMILES for 3-formyl-4-methylbenzoyl chloride is Cc1ccc(C(=O)Cl)cc1C=O.
What is the InChIKey of 3-formyl-4-methylbenzoyl chloride?
The InChIKey is RJNFDHPHSBUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2/c1-6-2-3-7(9(10)12)4-8(6)5-11/h2-5H,1H3.
What are the key properties of 3-formyl-4-methylbenzoyl chloride?
3-formyl-4-methylbenzoyl chloride has a molecular weight of 182.61 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-methylbenzoyl chloride is sourced from PubChem (CID 162361859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).