4-methylbenzoyl chloride

C8H7ClO — CID 13405

IUPAC4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKeyNQUVCRCCRXRJCK-UHFFFAOYSA-N
MW154.60 g/mol
LogP2.37
Rot. Bonds1

About 4-methylbenzoyl chloride

4-methylbenzoyl chloride (PubChem CID 13405) has the molecular formula C8H7ClO and a molecular weight of 154.60 g/mol. Its IUPAC name is 4-methylbenzoyl chloride.

Molecular Properties

Compound Name4-methylbenzoyl chloride
PubChem CID13405
Molecular FormulaC8H7ClO
Molecular Weight154.60 g/mol
Exact Mass154.02
IUPAC Name4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKeyNQUVCRCCRXRJCK-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 52.37
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

4-methylbenzoyl chloride;pyridine
CID 131721472
4-(5-methylthiophen-2-yl)benzoyl chloride
CID 87404032
4-(2,6-dimethylphenyl)benzoyl chloride
CID 87540667
methyl 4-methylbenzoate
CID 91113291
4-(4-hydroxyphenyl)benzoyl chloride
CID 87880031
methyl 4-methylbenzoate
CID 7455
ethane;4-methylbenzoyl iodide
CID 142151570
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
indigane;4-methylbenzoic acid
CID 173230327
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoyl chloride?
The IUPAC name of 4-methylbenzoyl chloride (CID 13405) is 4-methylbenzoyl chloride.
What is the SMILES notation for 4-methylbenzoyl chloride?
The canonical SMILES for 4-methylbenzoyl chloride is Cc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-methylbenzoyl chloride?
The InChIKey is NQUVCRCCRXRJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3.
What are the key properties of 4-methylbenzoyl chloride?
4-methylbenzoyl chloride has a molecular weight of 154.60 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoyl chloride is sourced from PubChem (CID 13405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).