benzaldehyde

C7H6O — CID 240

IUPACbenzaldehyde
SMILESO=Cc1ccccc1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
MW106.12 g/mol
LogP1.50
Rot. Bonds1

About benzaldehyde

benzaldehyde (PubChem CID 240) has the molecular formula C7H6O and a molecular weight of 106.12 g/mol. Its IUPAC name is benzaldehyde.

Molecular Properties

Compound Namebenzaldehyde
PubChem CID240
Molecular FormulaC7H6O
Molecular Weight106.12 g/mol
Exact Mass106.04
IUPAC Namebenzaldehyde
SMILESO=Cc1ccccc1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cinnamaldehyde
CID 637511
Acetophenone
CID 7410
Phthalaldehyde
CID 4807
Phenylacetaldehyde
CID 998
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
Benzoyl chloride
CID 7412
1-Phenyl-1,2-propanedione
CID 11363
Benzenepropanal
CID 7707
2-Methylbenzaldehyde
CID 10722
2-Benzylideneheptanal
CID 1712058

Frequently Asked Questions

What is the IUPAC name of benzaldehyde?
The IUPAC name of benzaldehyde (CID 240) is benzaldehyde.
What is the SMILES notation for benzaldehyde?
The canonical SMILES for benzaldehyde is O=Cc1ccccc1.
What is the InChIKey of benzaldehyde?
The InChIKey is HUMNYLRZRPPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H.
What are the key properties of benzaldehyde?
benzaldehyde has a molecular weight of 106.12 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde is sourced from PubChem (CID 240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).