2-chloro-4-methylbenzoyl chloride

C8H6Cl2O — CID 15065186

IUPAC2-chloro-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3
InChIKeyLTFBRIUWZRVMBV-UHFFFAOYSA-N
MW189.04 g/mol
LogP3.03
Rot. Bonds1

About 2-chloro-4-methylbenzoyl chloride

2-chloro-4-methylbenzoyl chloride (PubChem CID 15065186) has the molecular formula C8H6Cl2O and a molecular weight of 189.04 g/mol. Its IUPAC name is 2-chloro-4-methylbenzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-methylbenzoyl chloride
PubChem CID15065186
Molecular FormulaC8H6Cl2O
Molecular Weight189.04 g/mol
Exact Mass187.98
IUPAC Name2-chloro-4-methylbenzoyl chloride
SMILESCc1ccc(C(=O)Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3
InChIKeyLTFBRIUWZRVMBV-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.04
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzoyl chloride?
The IUPAC name of 2-chloro-4-methylbenzoyl chloride (CID 15065186) is 2-chloro-4-methylbenzoyl chloride.
What is the SMILES notation for 2-chloro-4-methylbenzoyl chloride?
The canonical SMILES for 2-chloro-4-methylbenzoyl chloride is Cc1ccc(C(=O)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzoyl chloride?
The InChIKey is LTFBRIUWZRVMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3.
What are the key properties of 2-chloro-4-methylbenzoyl chloride?
2-chloro-4-methylbenzoyl chloride has a molecular weight of 189.04 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzoyl chloride is sourced from PubChem (CID 15065186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).