CAS 2802-62-2 4,6-Difluoropyrimidine (HCID 137717)

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Basic information

CAS: 2802-62-2
Standard SMILES: Fc1cc(F)ncn1
InChIKey: MCLDVUCSDZGNRR-UHFFFAOYSA-N
Molecular formula: C4H2F2N2
Average molar mass: 116.07 g/mol
Monoisotopic mass: 116.0186044

Names & identifiers

Preferred name: 4,6-Difluoropyrimidine
IUPAC: 4,6-difluoropyrimidine
English name: 4,6-Difluoropyrimidine
Molecular formula: C4H2F2N2
Molecular weight: 116.07

Names & synonyms

4,6-difluoropyrimidineRefChem:508080808-946-32802-62-24,6-Difluoro-pyrimidinePyrimidine, 4,6-difluoro-MFCD03412223Pyrimidine,4,6-difluoro-4,6- Difluoropyrimidinedifluoropyrimidinebis(fluoro)pyrimidine4, 6-difluoropyrimidine

Show more names

Pyrimidine, 4,6-difluoro- (6CI,8CI,9CI)

SCHEMBL394820SCHEMBL1376949SCHEMBL9156927DTXSID801822974,6-Difluoropyrimidine, AldrichCPRAKOS006346227SB57264AS-40418

Database identifiers

CAS: 2802-62-2
PubChem CID: 137717
DTXSID: DTXSID80182297
EC Number: 808-946-3
Nikkaji: J80.569F

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 70

Physicochemical properties

Boiling point: 125 ℃ · 125℃
Density: 1.376 · 1.376
Flash point: 29 ℃ · 29℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -4.88 · -4.88±0.17(Predicted)
form: liquid
color: Clear, yellow
InChI: InChI=1S/C4H2F2N2/c5-3-1-4(6)8-2-7-3/h1-2H
InChIKey: MCLDVUCSDZGNRR-UHFFFAOYSA-N
SMILES: C1=NC(F)=CC(F)=N1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 2 · GHS02,GHS05,GHS07
Signal word: Danger
Hazard statements: 226 · H226-H302-H315-H318-H335
Precautionary statements: 210 · P210-P280-P305+P351+P338
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.