2,3-dimethylbenzoyl chloride

C9H9ClO — CID 2800899

IUPAC2,3-dimethylbenzoyl chloride
SMILESCc1cccc(C(=O)Cl)c1C
InChIInChI=1S/C9H9ClO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
InChIKeyWFNKMVDATNLZBX-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.68
Rot. Bonds1

About 2,3-dimethylbenzoyl chloride

2,3-dimethylbenzoyl chloride (PubChem CID 2800899) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 2,3-dimethylbenzoyl chloride.

Molecular Properties

Compound Name2,3-dimethylbenzoyl chloride
PubChem CID2800899
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name2,3-dimethylbenzoyl chloride
SMILESCc1cccc(C(=O)Cl)c1C
InChIInChI=1S/C9H9ClO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
InChIKeyWFNKMVDATNLZBX-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.68
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 2,3-dimethylbenzoyl chloride?
The IUPAC name of 2,3-dimethylbenzoyl chloride (CID 2800899) is 2,3-dimethylbenzoyl chloride.
What is the SMILES notation for 2,3-dimethylbenzoyl chloride?
The canonical SMILES for 2,3-dimethylbenzoyl chloride is Cc1cccc(C(=O)Cl)c1C.
What is the InChIKey of 2,3-dimethylbenzoyl chloride?
The InChIKey is WFNKMVDATNLZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3.
What are the key properties of 2,3-dimethylbenzoyl chloride?
2,3-dimethylbenzoyl chloride has a molecular weight of 168.62 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzoyl chloride is sourced from PubChem (CID 2800899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).