CAS 53967-68-3 5-Ethenylpyrimidine (HCID 639849)

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Basic information

CAS: 53967-68-3
Standard SMILES: C=Cc1cncnc1
InChIKey: HXXVIKZQIFTJOQ-UHFFFAOYSA-N
Molecular formula: C6H6N2
Average molar mass: 106.13 g/mol
Monoisotopic mass: 106.05309819

Names & identifiers

Preferred name: 5-Ethenylpyrimidine
IUPAC: 5-ethenylpyrimidine
English name: Pyrimidine, 5-ethenyl- (9CI)
Molecular formula: C6H6N2
Molecular weight: 106.13

Names & synonyms

5-ethenylpyrimidineRefChem:535411854-708-75-Vinylpyrimidine53967-68-3Pyrimidine, 5-ethenyl- (9CI)MFCD18970848CHEMBL5438202Pyrimidine, 5-ethenyl-5-vinyl pyrimidineSCHEMBL4725035-vinyl-2,5-dihydropyrimidine

Show more names

SCHEMBL2199096SCHEMBL8846350DTXSID40348675HXXVIKZQIFTJOQ-UHFFFAOYSA-NDCA96768BDBM50622805pyrimidine, 5-ethenyl-2,5-dihydro-AKOS028111598

Database identifiers

CAS: 53967-68-3
PubChem CID: 639849
DTXSID: DTXSID40348675
ChEMBL: CHEMBL5438202
EC Number: 854-708-7
Nikkaji: J2.423.137B

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 74.6

Physicochemical properties

Boiling point: 184.4 · 184.4±9.0 °C(Predicted)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
pka: 1.82 · 1.82±0.10(Predicted)
form: liquid
color: Clear, beige to light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.