benzoyl chloride

C7H5ClO — CID 7412

IUPACbenzoyl chloride
SMILESO=C(Cl)c1ccccc1
InChIInChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKeyPASDCCFISLVPSO-UHFFFAOYSA-N
MW140.57 g/mol
LogP2.07
Rot. Bonds1

About benzoyl chloride

benzoyl chloride (PubChem CID 7412) has the molecular formula C7H5ClO and a molecular weight of 140.57 g/mol. Its IUPAC name is benzoyl chloride.

Molecular Properties

Compound Namebenzoyl chloride
PubChem CID7412
Molecular FormulaC7H5ClO
Molecular Weight140.57 g/mol
Exact Mass140.00
IUPAC Namebenzoyl chloride
SMILESO=C(Cl)c1ccccc1
InChIInChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKeyPASDCCFISLVPSO-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 52.07
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

Benzaldehyde
CID 240
2-Chloroacetophenone
CID 10757
4-Chlorobenzaldehyde
CID 7726
Thiobenzoic Acid
CID 7414
Isophthaloyl chloride
CID 7451
Terephthaloyl chloride
CID 7488
4-Chlorobenzoyl chloride
CID 8501
2,2-Dichloroacetophenone
CID 72870
3-Chlorobenzaldehyde
CID 11477
Phthaloyl chloride
CID 6955
Phenylacetyl chloride
CID 7679
2-Fluorobenzoyl chloride
CID 9808

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride?
The IUPAC name of benzoyl chloride (CID 7412) is benzoyl chloride.
What is the SMILES notation for benzoyl chloride?
The canonical SMILES for benzoyl chloride is O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride?
The InChIKey is PASDCCFISLVPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H.
What are the key properties of benzoyl chloride?
benzoyl chloride has a molecular weight of 140.57 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride is sourced from PubChem (CID 7412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).