CAS 2222520-23-0 1-Cyano-2,3-dimethylisothiourea (HCID 111103)

기본 정보

CAS: 2222520-23-0
표준 SMILES: CN=C(NC#N)SC
InChIKey: MHGGQXIPBPGZFB-UHFFFAOYSA-N
분자식: C4H7N3S
평균 분자량: 129.19 g/mol
단동위원소 질량: 129.03606822

이름 및 식별자

우선 이름: 1-Cyano-2,3-dimethylisothiourea
IUPAC: methyl N-cyano-N'-methylcarbamimidothioate
영어명: N-Cyano-N',S-dimethylisothiourea
분자식: C4H7N3S
분자량: 129.18

이름 및 동의어

5848-24-81-Cyano-2,3-dimethylisothioureamethyl n-cyano-n'-methylcarbamimidothioateEINECS 227-440-8DTXSID002071732222520-23-0(E)-N'-cyano-N-methyl(methylsulfanyl)methanimidamideRefChem:431525DTXCID00129664227-440-8984-458-5N-Cyano-N',S-dimethylisothiourea

이름 더 보기

N-Cyano-N',S-dimethylisothiourea>Methyl N'-cyano-N-methylcarbamimidothioatemethyl N-cyano-N'-methyl-carbamimidothioateN-CYANO-N-METHYL-1-METHYLSULFANYL-METHANIMIDAMIDEN-Cyano-N'-methylcarbamimidothioic acid methyl ester

N-cyano-N,S-dimethylisothioureaMFCD00078154Methyl N'-cyano-N-methylcarbamimidothioate1-Cyano-2,3-dimethyl-2-thiopseudourea(E)-methyl N'-cyano-N-methylcarbamimidothioateN'-cyano-N-methyl(methylsulfanyl)methanimidamideCarbamimidothioic acid, N-cyano-N'-methyl-, methyl esterS-Methyl N-cyano-N'-methylcarbamimidothioate

데이터베이스 식별자

CAS: 2222520-23-0、5848-24-8
PubChem CID: 111103
DTXSID: DTXSID00207173
EC Number: 227-440-8、984-458-5
Nikkaji: J208.261F

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 73.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 131

물리화학적 성질

녹는점: 202 · 202-203 °C(lit.)
끓는 점: 195.1 · 195.1±23.0 °C(Predicted)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): -2.13 · -2.13±0.50(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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