CAS 39890-98-7 2,6-Dichloro-4-(trifluoromethyl)pyridine (HCID 520968)

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Basic information

CAS: 39890-98-7
Standard SMILES: FC(F)(F)c1cc(Cl)nc(Cl)c1
InChIKey: KVNQWVYYVLCZKK-UHFFFAOYSA-N
Molecular formula: C6H2Cl2F3N
Average molar mass: 215.98 g/mol
Monoisotopic mass: 214.95163908

Names & identifiers

Preferred name: 2,6-Dichloro-4-(trifluoromethyl)pyridine
IUPAC: 2,6-dichloro-4-(trifluoromethyl)pyridine
English name: 2,6-Dichloro-4-(trifluoromethyl)pyridine
Molecular formula: C6H2Cl2F3N
Molecular weight: 215.99

Names & synonyms

2,6-dichloro-4-(trifluoromethyl)pyridine39890-98-7DTXSID60334510RefChem:248245DTXCID70285600630-971-1MFCD000422462,6-Dichloro-4-trifluoromethylpyridineSCHEMBL561772Pyridine, 2,6-dichloro-4-(trifluoromethyl)-CS-W007641PB47380

Show more names

4-TrifluoroMethyl-2,6-dichloroprydine2,6-Dichloro-4-(trifluoromethyl)pyridine>2,6-Dichloro-4-(trifluoromethyl)pyridine 98%2,6-Dichloro-alpha,alpha,alpha-trifluoro-4-picoline2,6-Dichloro-4-(trifluoromethyl)pyridine ISO 9001：2015 REACH

PS-7933AC-245062,6-dichloro-4-(trifluoromethylpyridine)D46842,6-Dichloro-4-(trifluoromethyl)pyridine, 97%4-trifluoromethyl-2,6-dichloropyridine2,6-dichloro-4-(trifluSCHEMBL27786142

Database identifiers

CAS: 39890-98-7
PubChem CID: 520968
DTXSID: DTXSID60334510
EC Number: 630-971-1
Nikkaji: J1.507.614C

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Boiling point: 85 °C · 85°C 40mm
Density: 1.505 g/mL · 1.505 g/mL at 25 °C
refractive index: 20 · n20/D 1.473
Flash point: 70 · 70-75°C/25mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: clear liquid
pka: -4.51 · -4.51±0.10(Predicted)
color: Colorless to Light yellow
InChI: InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-5(8)12-4/h1-2H
InChIKey: KVNQWVYYVLCZKK-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C(F)(F)F)=C1
CAS DataBase Reference: 39890 · 39890-98-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (82.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (82.4%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN2810
hs_code: 2933399990
risk_code: 36/37/38-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,F,Xi
safety_code: 26-36/37/39-45
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses2,6-Dichloro-4-(trifluoromethyl)pyridine is a tri-substituted pyridine used in the preparation of pharmaceuticals agents with antitumor activities.