기본 정보
- CAS
538-28-3- 표준 SMILES
Cl.N=C(N)SCc1ccccc1- InChIKey
WJAASTDRAAMYNK-UHFFFAOYSA-N- 분자식
- C8H10N2S.ClH
- 평균 분자량
- 202.71 g/mol
이름 및 식별자
- 우선 이름
- S-Benzylthiuronium chloride
- IUPAC
- benzyl carbamimidothioate;hydrochloride
- 영어명
- 2-Benzyl-2-thiopseudourea hydrochloride
- 분자식
- C8H11ClN2S
- 분자량
- 202.7
이름 및 동의어
538-28-3S-Benzylthiuronium chlorideBenzylisothiuronium chlorideBenzylisothiouronium chlorideBenzylthiuronium chlorideBenzylisothiourea hydrochlorideS-Benzylthiopseudourea hydrochlorideS-Benzylthiouronium chlorideS-Benzylthioformamidine hydrochloride2-Benzylisothiouronium chlorideUSAF EK-2124Carbamimidothioic acid, phenylmethyl ester, monohydrochloride
이름 더 보기
SBTbtkhtl944NSC3206U-19451Ausafek-2124WLN: MUYZS1R &GH2-BENZYL-ISOTHIOUREABenzylthiuronium saltbenzyl Isothiourea HCl
Isothiouronium chloride, benzyl-Benzyl thiopseudourea hydrochlorideS-benzylthiourea hydrochlorideTL 944A-287X 182EINECS 208-688-6Pseudourea, 2-benzyl-2-thio-, hydrochloride
데이터베이스 식별자
- CAS
538-28-3- PubChem CID
- 10852
- ChEMBL
CHEMBL1224309- UNII
- QJ9N8049ND
- EC Number
- 208-688-6
물성
구조 계산 물성
- 극성 표면적
- 75.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 130
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Thiourea Compounds
Physical DescriptionSolid; [Merck Index] White hygroscopic crystals; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 172 · 172-177 °C
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 1 g/10mL, · 메탄올: 가용성 1g/10mL, 투명, 무색 내지 매우 희미한 노란색
- 물리적 상태
- powder to crystal
- 색상
- 하얀색
- 수용성
- 250 g/L · 250g/L(15℃)
- Merck
- 14 · 14,1146
- BRN
- 3656719 · 3656719
- InChI
- InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
- InChIKey
- WJAASTDRAAMYNK-UHFFFAOYSA-N
- SMILES
- C1(C=CC=CC=1)CSC(=N)N.Cl
- EPA
- Carbamimidothioic acid, phenylmethyl ester, monohydrochloride (538-28-3)
화학적 성질
off-white to light beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Carbamimidothioic acid, phenylmethyl ester, monohydrochloride
2-Benzylisothiouronium chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Highly toxic by ingestion; [Alfa Aesar MSDS] See Thiourea.
Hazard Classes and CategoriesAcute Tox. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UM0738000
- ridadr
- UN 2811 6.1/PG 2
- 독성
- LD50 oral in rat: 27mg/kg
- HS 번호
- 29309070
- risk_code
- 25
- hazard_code
- T
- safety_code
- 36/37/39-45-28A
- 포장분류
- II
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 2 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
용도 및 제조
UsesUsed as a reagent for cobalt and nickel and for the separation of carboxylic, sulfinic, and sulfonic acids; [Merck Index]
General Manufacturing InformationCarbamimidothioic acid, phenylmethyl ester, hydrochloride (1:1): ACTIVE
응용 분야
용도Reagent for cobalt and nickel; identification and separation of carboxylic, sulfinic, and sulfonic acid.
일반 설명S-benzylisothiourea analogs (2-benzyl-2-thiopseudourea hydrochloride), as small-molecule inhibitors of indoleamine-2,3-dioxygenase, has been studied.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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