4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile

HCID 4201620CAS 33097-13-1

기본 정보

표준 SMILES: CSc1nc(Cl)c(C#N)c(Cl)n1
InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N
분자식: C6H3Cl2N3S
평균 분자량: 220.08 g/mol
단동위원소 질량: 218.94247346

이름 및 식별자

우선 이름: 4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
IUPAC: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrile
영어명: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile
분자식: C6H3Cl2N3S
분자량: 220.08

이름 및 동의어

4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonitrileRefChem:507971694-520-033097-13-14,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile5-Cyano-4,6-dichloro-2-(methylthio)pyrimidineMFCD004744904,6-dichloro-2-methylthiopyrimidine-5-carbonitrile4,6-Dichloro-2-(methylthio)-pyrimidine-5-carbonitrileAKOS0079309054,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile, 97%

이름 더 보기

2-(Methylthio)-4,6-dichloro-5-cyanopyrimidine,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE4,6-Dichloro-2-(methylthio)-5-pyrimidinecarbonitrile4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE ISO 9001：2015 REACH

BCP112894,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbonitrile5-Pyrimidinecarbonitrile, 4,6-dichloro-2-(methylthio)-SCHEMBL2132489DTXSID80400786GLOOTGZVAHKTJS-UHFFFAOYSA-NSBB055916STL553875

데이터베이스 식별자

CAS: 33097-13-1
PubChem CID: 4201620
DTXSID: DTXSID80400786
EC Number: 694-520-0
Nikkaji: J2.771.329G

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 74.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 103 · 103-105°C
끓는 점: 367.3 · 367.3±37.0 °C(Predicted)
밀도: 1.58 · 1.58±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 고체
산도 계수 (pKa): -7.56 · -7.56±0.39(Predicted)
색상: 연노랑
InChI: InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3
InChIKey: GLOOTGZVAHKTJS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C(C#N)C(Cl)=N1

화학적 성질

Light Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95%)

안전 데이터

wgk: 3
ridadr: 2923
HS 번호: 2933599590
risk_code: 25-34
hazard_code: T,C
safety_code: 26-36/37/39-45
포장분류: Ⅲ
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects