CAS 717106-69-9 Methyl 2-(6-chloropyridin-3-yl)acetate (HCID 53419528)

기본 정보

CAS: 717106-69-9
표준 SMILES: COC(=O)Cc1ccc(Cl)nc1
InChIKey: NYAZLFKSCFNMKV-UHFFFAOYSA-N
분자식: C8H8ClNO2
평균 분자량: 185.61 g/mol
단동위원소 질량: 185.0243562

이름 및 식별자

우선 이름: Methyl 2-(6-chloropyridin-3-yl)acetate
IUPAC: methyl 2-(6-chloro-3-pyridinyl)acetate
현지명: 메틸2-(6-클로로피리딘-3-일)아세테이트
영어명: Methyl 2-(6-chloropyridin-3-yl)acetate
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

METHYL 2-(6-CHLOROPYRIDIN-3-YL)ACETATERefChem:813593855-365-6717106-69-9MFCD15526721Methyl 2-(6-Chloro-3-pyridyl)acetatemethyl (6-chloropyridin-3-yl)acetate3-Pyridineacetic acid, 6-chloro-, methyl esterMETHYL 2-(6-CHLOROPYRIDIN-3-YL) ACETATESCHEMBL1976605SCHEMBL29515142DTXSID10697521

이름 더 보기

메틸2-(6-클로로피리딘-3-일)아세테이트6-Chloro-3-pyridineacetic acid methyl ester2-Chloropyridine-5- acetic acidMethyl esterMethyl 2-(6-chloropyridin-3-yl)acetateACID AMIDE

NYAZLFKSCFNMKV-UHFFFAOYSA-NSDB10669methyl (6-chloro-3-pyridinyl)acetateAKOS022172318CS-W005153DS-2994SB13833DA-03322

데이터베이스 식별자

CAS: 717106-69-9
PubChem CID: 53419528
DTXSID: DTXSID10697521
EC Number: 855-365-6

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

끓는 점: 133 · 133-135 °C(Press: 3 Torr)
밀도: 1.259 · 1.259±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -0.4 · -0.40±0.10(Predicted)
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)4-6-2-3-7(9)10-5-6/h2-3,5H,4H2,1H3
InChIKey: NYAZLFKSCFNMKV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC=C1CC(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.