CAS 36070-75-4 5-Chloropyrazine-2-carbonitrile (HCID 12295728)

기본 정보

CAS: 36070-75-4
표준 SMILES: N#Cc1cnc(Cl)cn1
InChIKey: GTYRFWMSDBGPTI-UHFFFAOYSA-N
분자식: C5H2ClN3
평균 분자량: 139.54 g/mol
단동위원소 질량: 138.99372474

이름 및 식별자

우선 이름: 5-Chloropyrazine-2-carbonitrile
IUPAC: 5-chloropyrazine-2-carbonitrile
영어명: 2-Chloro-5-cyanopyrazine
분자식: C5H2ClN3
분자량: 139.54

이름 및 동의어

5-Chloropyrazine-2-carbonitrile36070-75-4DTXSID60485516RefChem:302667DTXCID60436326640-607-32-Chloro-5-cyanopyrazineMFCD096077005-Chloro-pyrazine-2-carbonitrile5-CHLORO-2-PYRAZINECARBONITRILEPyrazinecarbonitrile, 5-chloro-SCHEMBL610366

이름 더 보기

C90110EOS-612382-Pyrazinecarbonitrile, 5-chloro-5-Chloropyrazine-2-carbonitrile 97%2-CHLORO-5-CYANOPYRAZINE, 10 mM in DMSO2-CHLORO-5-CYANOPYRAZINE ISO 9001：2015 REACH

5-CYANO-2-CHLOROPYRAZINE5-Chloro-2-cyanopyrazineorb1222326orb1304135SCHEMBL29413210GEO-046262-chloro-5-cyanopyrazine, AldrichCPRAKOS006238825

데이터베이스 식별자

CAS: 36070-75-4
PubChem CID: 12295728
DTXSID: DTXSID60485516
EC Number: 640-607-3
Nikkaji: J1.070.043D

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 49.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 138

실험 및 물리화학적 성질

LogP0.92

물리화학적 성질

녹는점: 44 · 44-45 ºC
끓는 점: 242 · 242 ºC
밀도: 1.43 · 1.43
인화점: 100 · 100 ºC
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 결정질 고체
산도 계수 (pKa): -5.41 · -5.41±0.10(Predicted)
색상: Light beige/light brown
InChI: InChI=1S/C5H2ClN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
InChIKey: GTYRFWMSDBGPTI-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(Cl)N=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (93%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.