benzaldehyde;hydrate

C7H8O2 — CID 86741597

IUPACbenzaldehyde;hydrate
SMILESO.O=Cc1ccccc1
InChIInChI=1S/C7H6O.H2O/c8-6-7-4-2-1-3-5-7;/h1-6H;1H2
InChIKeyVBXYAKBKJUUJDR-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds1

About benzaldehyde;hydrate

benzaldehyde;hydrate (PubChem CID 86741597) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is benzaldehyde;hydrate.

Molecular Properties

Compound Namebenzaldehyde;hydrate
PubChem CID86741597
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namebenzaldehyde;hydrate
SMILESO.O=Cc1ccccc1
InChIInChI=1S/C7H6O.H2O/c8-6-7-4-2-1-3-5-7;/h1-6H;1H2
InChIKeyVBXYAKBKJUUJDR-UHFFFAOYSA-N
XLogP0.67
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.67
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

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sodium;benzaldehyde;formaldehyde;hydride
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CID 143448374
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CID 174808118
benzaldehyde;bis(diiminoazanium);hydrobromide
CID 175371128
CID 22667463
CID 22667463
benzaldehyde;ethane;propane
CID 91184446

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;hydrate?
The IUPAC name of benzaldehyde;hydrate (CID 86741597) is benzaldehyde;hydrate.
What is the SMILES notation for benzaldehyde;hydrate?
The canonical SMILES for benzaldehyde;hydrate is O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;hydrate?
The InChIKey is VBXYAKBKJUUJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.H2O/c8-6-7-4-2-1-3-5-7;/h1-6H;1H2.
What are the key properties of benzaldehyde;hydrate?
benzaldehyde;hydrate has a molecular weight of 124.14 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;hydrate is sourced from PubChem (CID 86741597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).