acetyl chloride;benzaldehyde

C9H9ClO2 — CID 88812659

IUPACacetyl chloride;benzaldehyde
SMILESCC(=O)Cl.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H3ClO/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-6H;1H3
InChIKeyJJDRXHPDHFPDMI-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.27
Rot. Bonds1

About acetyl chloride;benzaldehyde

acetyl chloride;benzaldehyde (PubChem CID 88812659) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is acetyl chloride;benzaldehyde.

Molecular Properties

Compound Nameacetyl chloride;benzaldehyde
PubChem CID88812659
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Nameacetyl chloride;benzaldehyde
SMILESCC(=O)Cl.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H3ClO/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-6H;1H3
InChIKeyJJDRXHPDHFPDMI-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.27
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

benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;prop-2-enoyl chloride
CID 21322755
benzaldehyde;ethane
CID 54495732
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;hydrate
CID 86741597
benzaldehyde;ethene
CID 22005957
benzaldehyde;ethane;propane
CID 91184446
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937
benzaldehyde;N-(4-formylphenyl)acetamide;N-methylmethanamine
CID 87691755
benzaldehyde;formamide
CID 87258384

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;benzaldehyde?
The IUPAC name of acetyl chloride;benzaldehyde (CID 88812659) is acetyl chloride;benzaldehyde.
What is the SMILES notation for acetyl chloride;benzaldehyde?
The canonical SMILES for acetyl chloride;benzaldehyde is CC(=O)Cl.O=Cc1ccccc1.
What is the InChIKey of acetyl chloride;benzaldehyde?
The InChIKey is JJDRXHPDHFPDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2H3ClO/c8-6-7-4-2-1-3-5-7;1-2(3)4/h1-6H;1H3.
What are the key properties of acetyl chloride;benzaldehyde?
acetyl chloride;benzaldehyde has a molecular weight of 184.62 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;benzaldehyde is sourced from PubChem (CID 88812659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).