Phenylglyoxal

C₈H₆O₂CAS 1074-12-0134.13 g/mol

Open in Covalent MOL file

Aldehyde Ketone

Properties

Molecular formula: C₈H₆O₂
Molar mass: 134.13 g/mol
Exact mass: 134.0368 Da
Melting point: 123 °C
Boiling point: 108–110 °C (at 15 Torr)
logP: 1.07Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1074-12-0

SMILES

O=CC(=O)c1ccccc1

InChIKey

OJUGVDODNPJEEC-UHFFFAOYSA-N

InChI

InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all

Benzeneacetaldehyde, α-oxo-
Glyoxal, phenyl-
α-Oxobenzeneacetaldehyde
Formaldehyde, benzoyl-
Phenylethanedione
1-Phenyl-1,2-ethanedione
Benzoylcarboxaldehyde
Benzoylformaldehyde
Phenylglyoxaldehyde
2-Phenyl-2-oxoacetaldehyde
1-Phenylglyoxal
NSC 156299
NSC 26909
NSC 627436
Phenylethanedial
2-Oxo-2-phenylethanal
2-Oxo-2-phenylacetaldehyde

Reactions

Work with Phenylglyoxal

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Diphenyl-2-butene-1,4-dione4070-75-165 % similar trans-1,2-Dibenzoylethylene959-28-465 % similar 1-Phenyl-2-buten-1-one495-41-056 % similar trans-Chalcone614-47-156 % similar Chalcone94-41-756 % similar 4-Fluorophenylglyoxal hydrate447-43-853 % similar Atropaldehyde4432-63-752 % similar Diazoacetophenone3282-32-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Benzofuranol13196-10-6 2(3H)-Benzofuranone553-86-6 1,4-Benzenedicarboxaldehyde623-27-8 Isophthalaldehyde626-19-7 Phthalaldehyde643-79-8 Coumaranone7169-34-8 Phthalide87-41-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook