CAS 799557-86-1 5-Bromo-2-(trifluoromethyl)pyrimidine (HCID 33697963)

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Basic information

CAS: 799557-86-1
Standard SMILES: FC(F)(F)c1ncc(Br)cn1
InChIKey: GIFDWXWNFKZVEI-UHFFFAOYSA-N
Molecular formula: C5H2BrF3N2
Average molar mass: 226.98 g/mol
Monoisotopic mass: 225.93534482

Names & identifiers

Preferred name: 5-Bromo-2-(trifluoromethyl)pyrimidine
IUPAC: 5-bromo-2-(trifluoromethyl)pyrimidine
English name: 5-bromo-2-(trifluoromethyl)pyrimidine
Molecular formula: C5H2BrF3N2
Molecular weight: 226.98

Names & synonyms

5-bromo-2-(trifluoromethyl)pyrimidine799557-86-1DTXSID60652827RefChem:301588DTXCID20603577690-872-4946-095-0MFCD097540465-Bromo-2-(trifluoromethyl)-pyrimidine5-Bromo-2-trifluoromethylpyrimidinePyrimidine, 5-bromo-2-(trifluoromethyl)-SCHEMBL1169515

Show more names

EOS-621135-Bromo-2-(trifluoromethyl)-1,3-diazine5-Bromo-2-(trifluoromethyl)pyrimidine,95%5-Bromo-2-(trifluoromethyl)pyrimidine 96%5-Bromo-2-(trifluoromethyl)pyrimidine, tech5-bromo-2-(trifluoromethyl)pyrimidine ISO 9001：2015 REACH

CS-D04735-bromo-2-trifluoromethyl-pyrimidineCL1908AKOS005071890AB51517BD-0736SB11335AC-23090

Database identifiers

CAS: 799557-86-1
PubChem CID: 33697963
DTXSID: DTXSID60652827
EC Number: 690-872-4、946-095-0
Nikkaji: J3.377.844I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 41 · 41-42°
Boiling point: 139.8 · 139.8±40.0 °C(Predicted)
Density: 1.807 · 1.807±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -3.28 · -3.28±0.22(Predicted)
form: Crystalline
color: White
InChI: InChI=1S/C5H2BrF3N2/c6-3-1-10-4(11-2-3)5(7,8)9/h1-2H
InChIKey: GIFDWXWNFKZVEI-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)=NC=C(Br)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]