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

HCID 3696469CAS 175137-27-6

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Grundinformationen

Standard-SMILES: COC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N
Summenformel: C7H4ClF3N2O2
Durchschnittliche Molmasse: 240,57 g/mol
Monoisotopische Masse: 239,99133971

Namen und Bezeichner

Bevorzugter Name: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
IUPAC: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Englischer Name: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Summenformel: C7H4ClF3N2O2
Molmasse: 240.57

Namen und Synonyme

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

Weitere Namen anzeigen

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-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 249

Physikochemische Eigenschaften

Schmelzpunkt: 253 · 253-254 °C
Siedepunkt: 76 · 76-78°C 0,5mm
Dichte: 1.491 · 1.491
Brechungsindex: 20 · n20/D1.468
Flammpunkt: 110 ℃ · >110℃
storage temp.: 2 · 2-8°C
pka: -5.7 · -5.70±0.29(Predicted)
Aggregatzustand: 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 Datenbank: 175137 · 175137-27-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1 / PGIII
hs_code: 2933599590
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23-51-24/25-22
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3