Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate (HCID 3696469)

Names & identifiers

Preferred name: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
IUPAC: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
English name: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Molecular formula: C7H4ClF3N2O2
Molecular weight: 240.57

Names & synonyms

175137-27-6methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylateDTXSID50395175RefChem:354182DTXCID80346034671-935-5Methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylateMFCD000681465-Pyrimidinecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, methyl ester2-chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl esterSCHEMBL473934BUTTPARK 46\18-97

Show more names

2-Chloro-5-(methoxycarbonyl)-4-(trifluoromethyl)pyrimidineMethyl-2-chloro-4-(trifluoromethyl)pyrimidin-5-carboxylateMethyl 2-Chloro-4-(trif1uoromethyl) pyridine-5-carboxylateMethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate ,97%4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylbenzoate

methyl-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylateSBB053948AKOS005063507CD-0717SB57847SY073616methyl 2-chloro-4-(trifluoromethyl)pyrimidine-methyl2-chloro-4-(trifluoromethyl)pyrimidine-5-

Database identifiers

CAS: 175137-27-6
PubChem CID: 3696469
DTXSID: DTXSID50395175
EC Number: 671-935-5
Nikkaji: J3.002.063D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 253 · 253-254 °C
Boiling point: 76 · 76-78°C 0,5mm
Density: 1.491 · 1.491
refractive index: 20 · n20/D1.468
Flash point: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
pka: -5.7 · -5.70±0.29(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C7H4ClF3N2O2/c1-15-5(14)3-2-12-6(8)13-4(3)7(9,10)11/h2H,1H3
InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N
SMILES: COC(=O)c1cnc(Cl)nc1C(F)(F)F
CAS DataBase Reference: 175137 · 175137-27-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 301 · P301+P310+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22-22
Safety Statements: 26 · 26-36/37/39-23-51-24/25-22
RIDADR: 2810 · UN 2810 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933599590 · 2933599590
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

wgk: 3
ridadr: UN 2810 6.1 / PGIII
hs_code: 2933599590
risk_code: 36/37/38-20/21/22-22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23-51-24/25-22
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P310+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 2-Chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate is used in the synthetic preparation and discovery of 2-[(2,4-Dichlorophenyl)amino]-N-[(tetrahydro- 2H-pyran-4-yl)methyl]-4-(trifluoromethyl)- 5-pyrimidinecarboxamide (G931520) which is a highly selective CB2 receptor agonist for the treatment of inflammatory and neuropathic pain.