3-Bromo-4-(trifluoromethyl)pyridine

HCID 19937263

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Basic information

CAS: 936841-70-2
Standard SMILES: FC(F)(F)c1ccncc1Br
InChIKey: OPNNLECPNPMTMV-UHFFFAOYSA-N
Molecular formula: C6H3BrF3N
Average molar mass: 225.99 g/mol
Monoisotopic mass: 224.94009586

Names & identifiers

Preferred name: 3-Bromo-4-(trifluoromethyl)pyridine
IUPAC: 3-bromo-4-(trifluoromethyl)pyridine
English name: 3-Bromo-4-trifluoromethylpyridine
Molecular formula: C6H3BrF3N
Molecular weight: 225.99

Names & synonyms

3-Bromo-4-(trifluoromethyl)pyridine936841-70-2DTXSID70601427RefChem:277418DTXCID90552184886-554-13-Bromo-4-trifluoromethylpyridineMFCD080613103-BROMO-4-TRIFLUOROMETHYL-PYRIDINE3-bromo-4-(trifluoromethyl)-PyridineSCHEMBL359606AMY3153

Show more names

Pyridine, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-trifluoromethylpyridine ISO 9001：2015 REACH

ABBYPHARMA AP-11-5536Trimethylaluminum, 2.0M in hexaneBCP143574-(trifluoromethyl)-3-bromopyridineBC004552SCHEMBL7757358SCHEMBL20526130BBL10089

Database identifiers

CAS: 936841-70-2
PubChem CID: 19937263
DTXSID: DTXSID70601427
EC Number: 886-554-1

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 190.1 · 190.1±35.0 °C(Predicted)
Density: 1.707 · 1.707±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 0.51 · 0.51±0.18(Predicted)
form: liquid
color: Clear, colourless
InChI: InChI=1S/C6H3BrF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
InChIKey: OPNNLECPNPMTMV-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(F)(F)F)=C1Br
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H361-H372-H410
Precautionary statements: 201 · P201-P264-P280-P301+P330+P331-P312
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.