1-(Pyrimidin-4-yl)ethanone

HCID 538060

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 39870-05-8
Standard SMILES: CC(=O)c1ccncn1
InChIKey: UZKADDSUUBRMKO-UHFFFAOYSA-N
Molecular formula: C6H6N2O
Average molar mass: 122.12 g/mol
Monoisotopic mass: 122.04801282

Names & identifiers

Preferred name: 1-(Pyrimidin-4-yl)ethanone
IUPAC: 1-pyrimidin-4-ylethanone
English name: Ethanone,1-(4-pyrimidinyl)-
Molecular formula: C6H6N2O
Molecular weight: 122.12

Names & synonyms

1-(Pyrimidin-4-yl)ethanone39870-05-84-Acetylpyrimidine1-pyrimidin-4-ylethanone1-Pyrimidin-4-yl-ethanone1-(PYRIMIDIN-4-YL)ETHAN-1-ONEEthanone,1-(4-pyrimidinyl)-MFCD09263821Ethanone, 1-(4-pyrimidinyl)-methyl 4-pyrimidyl ketone4-acetyl pyrimidineSCHEMBL882669

Show more names

1-(Pyrimidin-4-yl)1-(4-Pyrimidinyl)ethanoneMethyl 4-pyriMidinyl ketone4-Pyrimidinyl methyl ketoneEthanone, 1-(4-pyrimidinyl)- (9CI)

1-(4-Pyrimidinyl)ethanone #SCHEMBL5267984SCHEMBL7435109CHEMBL4547324SCHEMBL12471088DTXSID00337040AKOS009159407PB17606

Database identifiers

CAS: 39870-05-8
PubChem CID: 538060
DTXSID: DTXSID00337040
ChEMBL: CHEMBL4547324
Nikkaji: J526.185F

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 67 °C · 67 °C
Boiling point: 70 °C · 70 °C(Press: 3 Torr)
Density: 1.136 · 1.136±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.39 · -0.39±0.10(Predicted)
Appearance: White to yellow Solid
InChI: InChI=1S/C6H6N2O/c1-5(9)6-2-3-7-4-8-6/h2-4H,1H3
InChIKey: UZKADDSUUBRMKO-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CN=CN=1)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501