CAS 204394-70-7 4-Chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine (HCID 1485989)

Substructure search Find similar structures

Basic information

CAS: 204394-70-7
Standard SMILES: FC(F)(F)c1cc(Cl)nc(-c2ccncc2)n1
InChIKey: BXRCPVMQUNIGDK-UHFFFAOYSA-N
Molecular formula: C10H5ClF3N3
Average molar mass: 259.61 g/mol
Monoisotopic mass: 259.0124095

Names & identifiers

Preferred name: 4-Chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
IUPAC: 4-chloro-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
English name: 4-chloro-2-(4-pyridyl)-6-(trifluoroMethyl)pyriMidine
Molecular formula: C10H5ClF3N3
Molecular weight: 259.61

Names & synonyms

4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidineRefChem:520988839-899-7204394-70-74-chloro-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine4-Chloro-2-(4-pyridinyl)-6-(trifluoromethyl)-pyrimidineC10H5ClF3N34-chloro-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidineMFCD001400564-chloro-2-(4-pyridyl)-6-(trifluoromethyl)pyrimidine6918ADBionet2_000008

Show more names

Pyrimidine, 4-chloro-2-(4-pyridinyl)-6-(trifluoromethyl)-

SCHEMBL5479399DTXSID00363344HMS1364A08EIA39470SBB102218AKOS0050711818E-339SCS-0261830

Database identifiers

CAS: 204394-70-7
PubChem CID: 1485989
DTXSID: DTXSID00363344
EC Number: 839-899-7

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 160 · 160~161℃
Boiling point: 238 · 238.0±40.0 °C(Predicted)
Density: 1.443 · 1.443±0.06 g/cm3(Predicted)
pka: 0.92 · 0.92±0.10(Predicted)
InChI: InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-1-3-15-4-2-6/h1-5H
InChIKey: BXRCPVMQUNIGDK-UHFFFAOYSA-N
SMILES: C1(C2C=CN=CC=2)=NC(C(F)(F)F)=CC(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H312-H302-H335-H332-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933599590 · 2933599590

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H312-H302-H335-H332-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P