4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine

HCID 248063CAS 16097-63-5

Substructure search Find similar structures

Basic information

Standard SMILES: CSc1nc(Cl)cc(C(F)(F)F)n1
InChIKey: GOORQLLDZBAQIW-UHFFFAOYSA-N
Molecular formula: C6H4ClF3N2S
Average molar mass: 228.62 g/mol
Monoisotopic mass: 227.97358147

Names & identifiers

Preferred name: 4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
IUPAC: 4-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
English name: 4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
Molecular formula: C6H4ClF3N2S
Molecular weight: 228.62

Names & synonyms

4-CHLORO-2-(METHYLSULFANYL)-6-(TRIFLUOROMETHYL)PYRIMIDINEDTXSID20289799RefChem:520972DTXCID60240945826-686-916097-63-54-Chloro-2-(methylthio)-6-(trifluoromethyl)pyrimidinePyrimidine, 4-chloro-2-(methylthio)-6-(trifluoromethyl)-4-chloro-2-methylthio-6-(trifluoromethyl)pyrimidine4-chloro-2-methylsulfanyl-6-(trifluoromethyl)pyrimidineMFCD00269080C6H4ClF3N2S

Show more names

NSC 64344BUTTPARK 6\01-56SPECS AG-996/310820644-Chloro-2-(methylthio)-6-(trifluoromethyl)pyrimidine ,97%4-Chloro-2-(Methylsulfanyl)-6-(trifluoroMethyl)pyriMidine (en)JR-8836, 4-Chloro-2-methylthio-6-(trifluoromethyl)pyrimidine, 97%4-CHLORO-2-(METHYLSULFANYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE ISO 9001：2015 REACH

4-Chloro-2-(methylsulfanyl)-6-(trifluoromethyl)-pyrimidineNSC64344NCIOpen2_002927SCHEMBL254039NSC-64344SBB097344TD8080AKOS005071001

Database identifiers

CAS: 16097-63-5
PubChem CID: 248063
DTXSID: DTXSID20289799
EC Number: 826-686-9
Nikkaji: J829.529H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 51.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 38 · 38-39℃ (ethyl acetate ligroine )
Boiling point: 83.5 ℃ · 83.5℃ (9.3 Torr)
Density: 1.52 · 1.52±0.1 g/cm3(Predicted)
refractive index: 1.505 · 1.5050 (25℃)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -5.28 · -5.28±0.32(Predicted)
form: Liquid
color: Colorless
Sensitive: Stench
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
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-25
Safety Statements: 26 · 26-36/37/39-45
Hazard Note: Irritant/Stench
HazardClass: IRRITANT
HS Code: 29335990 · 29335990

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.