Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Basic information
- CAS
175137-27-6- Standard SMILES
COC(=O)c1cnc(Cl)nc1C(F)(F)F- InChIKey
VLUBJYUOPNGBOQ-UHFFFAOYSA-N- Molecular formula
- C7H4ClF3N2O2
- Average molar mass
- 240.57 g/mol
- Monoisotopic mass
- 239.99133971
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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemistry & industry
Applications
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.
Related reactions
45 records
Compound notes
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