CAS 2802-61-1 2,4-Difluoropyrimidine (HCID 137716)

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Basic information

CAS: 2802-61-1
Standard SMILES: Fc1ccnc(F)n1
InChIKey: JZSYSXZDIQUOGP-UHFFFAOYSA-N
Molecular formula: C4H2F2N2
Average molar mass: 116.07 g/mol
Monoisotopic mass: 116.0186045

Names & identifiers

Preferred name: 2,4-Difluoropyrimidine
IUPAC: 2,4-difluoropyrimidine
English name: 2,4-Difluoropyrimidine
Molecular formula: C4H2F2N2
Molecular weight: 116.07

Names & synonyms

2,4-DifluoropyrimidineRefChem:443593631-074-82802-61-1Pyrimidine, difluoro-2,4-Difluoro-pyrimidineMFCD04972830Pyrimidine,2,4-difluoro-Pyrimidine, 2,4-difluoro-difluropyrimidineNSC331813SCHEMBL138862

Show more names

EOS-61621NSC 3318132,4-DIFLUOROPYRIMMIDINE2,4-Difluoropyrimidine98%2,4-Difluoropyrimidine 98%Pyrimidine, 2,4-difluoro- (6CI,8CI,9CI)2,4-DIFLUOROPYRIMIDINE ISO 9001：2015 REACH

2,4-Difluoropyrimidine, 97%DTXSID20182296AMY136BCP07954SCHEMBL1376837SCHEMBL2223668BBL100529AKOS005254452

Database identifiers

CAS: 2802-61-1
PubChem CID: 137716
DTXSID: DTXSID20182296
EC Number: 631-074-8
Nikkaji: J80.568H

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: 78.4

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 118 · 118-120 °C
Density: 1.359 g/mL · 1.359 g/mL at 25 °C
refractive index: 20 · n20/D 1.432
Flash point: 106 °F · 106 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: -2.52 · -2.52±0.20(Predicted)
form: liquid
color: Clear, colourless
InChI: 1S/C4H2F2N2/c5-3-1-2-7-4(6)8-3/h1-2H
InChIKey: JZSYSXZDIQUOGP-UHFFFAOYSA-N
SMILES: Fc1ccnc(F)n1
CAS DataBase Reference: 2802 · 2802-61-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29335990
risk_code: 10-22-37/38-41
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H302-H315-H318-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)

Chemistry & industry

Applications · 1 item

Uses2,4-Difluoropyrimidine can be used as a starting material to synthesize: 3-Pyrimidin-4-yl-oxazolidin-2-one derivatives as mutant isocitrate dehydrogenase (IDH1) inhibitors. N,N′-(1,4-phenylenebis(methylene))bis(2-fluoropyrimidin-4-amine) as chemokine receptor type 4 antagonists.