2-(6-Chloropyridin-3-yl)acetic acid

HCID 14071571

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 39891-13-9
표준 SMILES: O=C(O)Cc1ccc(Cl)nc1
InChIKey: XWVPSJPQWOVRHJ-UHFFFAOYSA-N
분자식: C7H6ClNO2
평균 분자량: 171.58 g/mol
단동위원소 질량: 171.00870611

이름 및 식별자

우선 이름: 2-(6-Chloropyridin-3-yl)acetic acid
IUPAC: 2-(6-chloro-3-pyridinyl)acetic acid
영어명: 2-(6-Chloropyridin-3-yl)acetic acid
분자식: C7H6ClNO2
분자량: 171.58

이름 및 동의어

2-(6-chloropyridin-3-yl)acetic acidRefChem:459195670-360-739891-13-92-chloropyridine-5-acetic acid6-chloro-3-pyridineacetic acid(6-Chloro-pyridin-3-yl)-acetic acid3-PYRIDINEACETIC ACID, 6-CHLORO-(6-chloropyridin-3-yl)acetic acidMFCD018631722-(2-Chloropyridin-5-yl)acetic acid2-(6-chloro-3-pyridyl)acetic acid

이름 더 보기

6-Chloro-3-pyridylacetic acid6-Chloropyridin-3-acetic acid(2-CHLOROPYRIDYL)-5-ACETIC ACID2-Chloropyridin-5-ylacetic acid6-Chloro-3-pyridinylacetic acid6-Chloro-3-pyridineacetic acid, 97%

2-(6-Chloropyridin-3-yl)aceticacid2-chloro-5-pyridylacetic acid6-chloropyridine-3-acetic acidNCGC00342849-01AB01334508-02Z11653040382-Chloro-5-pyridineacetic acid(2-Chloropyridyl)-5-aceticacid

데이터베이스 식별자

CAS: 39891-13-9
PubChem CID: 14071571
DTXSID: DTXSID60555440
UNII: 9BBP7YVG33
EC Number: 670-360-7
Nikkaji: J2.888.127D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

물리화학적 성질

녹는점: 164 · 164-169°C
끓는 점: 336.6 · 336.6±27.0 °C(Predicted)
밀도: 1.405 · 1.405±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 가루
산도 계수 (pKa): 3.91 · 3.91±0.10(Predicted)
색상: 회백색
InChI: InChI=1S/C7H6ClNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey: XWVPSJPQWOVRHJ-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC=C1CC(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 35 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933399990
risk_code: 22
hazard_code: Xi,Xn
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도2-(6-Chloropyridin-3-yl)acetic acid is a nitrogen-containing heterocyclic fatty acid. Nitrogen-containing heterocyclic fatty acids play an important role in drug synthesis research, such as ibuprofen and indoleacetic acid, which have been used as drugs.