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

HCID 3696469CAS 175137-27-6

기본 정보

표준 SMILES: COC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N
분자식: C7H4ClF3N2O2
평균 분자량: 240.57 g/mol
단동위원소 질량: 239.99133971

이름 및 식별자

우선 이름: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
IUPAC: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
영어명: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
분자식: C7H4ClF3N2O2
분자량: 240.57

이름 및 동의어

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

이름 더 보기

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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 249

물리화학적 성질

녹는점: 253 · 253-254 °C
끓는 점: 76 · 76-78°C 0,5mm
밀도: 1.491 · 1.491
굴절률: 20 · n20/D1.468
인화점: 110 ℃ · >110℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -5.7 · -5.70±0.29(Predicted)
물리적 상태: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 2810 6.1 / PGIII
HS 번호: 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
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects