CAS 23688-89-3 6-Chloropyrazine-2-carboxylic acid (HCID 14500875)

기본 정보

CAS: 23688-89-3
표준 SMILES: O=C(O)c1cncc(Cl)n1
InChIKey: KGGYMBKTQCLOTE-UHFFFAOYSA-N
분자식: C5H3ClN2O2
평균 분자량: 158.54 g/mol
단동위원소 질량: 157.98830502

이름 및 식별자

우선 이름: 6-Chloropyrazine-2-carboxylic acid
IUPAC: 6-chloropyrazine-2-carboxylic acid
영어명: 6-Chloropyrazine-2-carboxylic acid
분자식: C5H3ClN2O2
분자량: 158.54

이름 및 동의어

6-Chloropyrazine-2-carboxylic acid23688-89-3DTXSID80561048RefChem:308140DTXCID80511826690-830-56-Chloro-pyrazine-2-carboxylic acidMFCD008378712-PYRAZINECARBOXYLIC ACID, 6-CHLORO-2-Chloro-6-pyrazinecarboxylicacid2-CHLORO-6-CARBOXYPYRAZINE6-CHLORO-2-PYRAZINECARBOXYLIC ACID

이름 더 보기

C901162-Carboxy-6-chloropyrazine6-Chloropyrazine-2-carboxylicAcid>2-Pyrazinecarboxylic acid, 6-chloro-6-Chloropyrazine-2-carboxylicacid,95%

Pyrazinecarboxylic acid, 6-chloro-6-Chloropyrazine-2-carboxylicacid6-Chloro-pyrazine-2-acid6-chloro-2-pyrazinoic acid2-chloro-6-carboxy-pyrazineSCHEMBL3761476-Chloropyrazine-2-carbox...CHEMBL5198842

데이터베이스 식별자

CAS: 23688-89-3
PubChem CID: 14500875
DTXSID: DTXSID80561048
ChEMBL: CHEMBL5198842
EC Number: 690-830-5
Nikkaji: J418.967A

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 63.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 142

물리화학적 성질

녹는점: 158 · 158-160 °C
끓는 점: 323.6 · 323.6±37.0 °C(Predicted)
밀도: 1.579 · 1.579±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 2.54 · 2.54±0.10(Predicted)
물리적 상태: 고체
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
InChIKey: KGGYMBKTQCLOTE-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC(Cl)=CN=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.