5-Bromo-2-fluoropyrimidine

HCID 600690

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 62802-38-4
Standard SMILES: Fc1ncc(Br)cn1
InChIKey: CTWZYPZCDJKBRS-UHFFFAOYSA-N
Molecular formula: C4H2BrFN2
Average molar mass: 176.97 g/mol
Monoisotopic mass: 175.93853838

Names & identifiers

Preferred name: 5-Bromo-2-fluoropyrimidine
IUPAC: 5-bromo-2-fluoropyrimidine
English name: 5-Bromo-2-fluoropyrimidine
Molecular formula: C4H2BrFN2
Molecular weight: 176.97

Names & synonyms

5-Bromo-2-fluoropyrimidine62802-38-4DTXSID00344956RefChem:533224DTXCID30296030672-908-02-Fluoro-5-bromopyrimidineMFCD077873645-bromo-2-fluoro-pyrimidineSCHEMBL4544435-Bromo-2-fluoropyrimidine #A834000

Show more names

5-Bromo-2-fluoropyrimidne5-Bromo-2-fluoro-1,3-diazine5-Bromo-2-fluoropyrimidine>5-Bromo-2-fluoropyrimidine ,97%5-BROMO-2-FLUOROPYRIMIDINE ISO 9001：2015 REACH5-Bromo-2-fluoropyrimidine, 97%, for synthesis

CS-W008137AB429575-Bromo-2-fluoropyrimidine, AldrichCPRSY021620B3685EN300-101770Pyrimidine, 5-bromo-2-fluoro-orb2940000

Database identifiers

CAS: 62802-38-4
PubChem CID: 600690
DTXSID: DTXSID00344956
EC Number: 672-908-0
Nikkaji: J526.223B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 72.4

Physicochemical properties

Melting point: 90 · 90-93℃
Boiling point: 270.8 · 270.8±32.0 °C(Predicted)
Density: 1.838 · 1.838±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -2.9 · -2.90±0.22(Predicted)
color: White to Light yellow
InChI: InChI=1S/C4H2BrFN2/c5-3-1-7-4(6)8-2-3/h1-2H
InChIKey: CTWZYPZCDJKBRS-UHFFFAOYSA-N
SMILES: C1(F)=NC=C(Br)C=N1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-37
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

Safety data

wgk: WGK 3
hs_code: 29335990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H302-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses5-Bromo-2-fluoropyrimidine is a biochemical reagent that can be used as a biological material or organic compound for life science related research.