CAS 131860-97-4 Methyl (2E)-2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyprop-2-enoate (HCID 11782200)

기본 정보

CAS: 131860-97-4
표준 SMILES: CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Cl)ncn1
InChIKey: YRYZZSRRDCTETP-DHZHZOJOSA-N
분자식: C15H13ClN2O4
평균 분자량: 320.73 g/mol

이름 및 식별자

우선 이름: Methyl (2E)-2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyprop-2-enoate
IUPAC: methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
영어명: Methyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate
분자식: C15H13ClN2O4
분자량: 320.73

이름 및 동의어

EC 603-525-9Methyl (2E)-2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyprop-2-enoatemethyl (2E)-2-{2-[(6-chloropyrimidin-4-yl)oxy]phenyl}-3-methoxyprop-2-enoateRefChem:811946603-525-9131860-97-4(E)-Methyl 2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylateMETHYL (E)-2-[2-(6-CHLOROPYRIMIDIN-4-YLOXY)PHENYL]-3-METHOXYACRYLATEMFCD13194671C15H13ClN2O4(alphaE)-2-[(6-Chloro-4-pyrimidinyl)oxy]-alpha-(methoxymethylene)benzeneacetic Acid Methyl Estermethyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate

이름 더 보기

Pyrimidine furanoneMethyl (E)-2-[2-(6-chloropyrimidin-4-yloxy)phenyl]-3-methoxy...methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoateMethyl (E)-2-[2-[(6-Chloro-4-pyrimidinyl)oxy]phenyl]-3-methoxyacrylate（E）-2-[2-(6-Chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylicacidmethylesterMethyl (αE)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate

Benzeneacetic acid, 2-[(6-chloro-4-pyrimidinyl)oxy]-alpha-(methoxymethylene)-, methyl ester, (alphaE)-methyl (E)-2-{2-[6-chloropyrimidin-4-yloxy]phenyl}-3-methoxyacrylate(aE)-2-[(6-Chloro-4-pyrimidinyl)oxy]-a-(methoxymethylene)benzeneacetic Acid Methyl Ester(E)-2-[(6-Chloro-4-pyrimidinyl)oxy]-alpha-(methoxymethylene)benzeneacetic Acid Methyl Este; Methyl (E)-2-[2-(6-Chloropyrimidin-4-yloxy)phenyl]-3-methoxyacrylate; Methyl (E)-2-[2-(6-Chloropyrimidin-4-yloxy)phenyl]-3-methoxypropenoateSCHEMBL709624SCHEMBL29391047XH1291(E)-Methyl2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 70.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 22
형식 전하: 0
복잡도: 405

물리화학적 성질

끓는 점: 469.3 · 469.3±45.0 °C(Predicted)
밀도: 1.305 · 1.305
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
물리적 상태: 고체
산도 계수 (pKa): -2.52 · -2.52±0.18(Predicted)
색상: 노란색
InChI: InChI=1S/C15H13ClN2O4/c1-20-8-11(15(19)21-2)10-5-3-4-6-12(10)22-14-7-13(16)17-9-18-14/h3-9H,1-2H3/b11-8+
InChIKey: YRYZZSRRDCTETP-DHZHZOJOSA-N
SMILES: N1=C(Cl)C=C(OC2C(/C(/C(OC)=O)=C\OC)=CC=CC=2)N=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 10-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/1828

Hazard Classes and CategoriesSkin Sens. 1 (100%)

안전 데이터

HS 번호: 2933599590
기존화학 물질: 2015-3-6567

화학 및 산업

응용 분야

용도(αE)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetic Acid Methyl Ester is an intermediate in the synthesis of Azoxystrobin (A965150), an strobilurin fungicide.