S-(티오벤조일)티오글리콜산
((Phenylthioxomethyl)thio)acetic acid
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기본 정보
- CAS
942-91-6- 표준 SMILES
O=C(O)CSC(=S)c1ccccc1- InChIKey
XBEIANFIOZTEDE-UHFFFAOYSA-N- 분자식
- C9H8O2S2
- 평균 분자량
- 212.3 g/mol
- 단동위원소 질량
- 211.9965715
이름 및 식별자
- 우선 이름
- ((Phenylthioxomethyl)thio)acetic acid
- IUPAC
- 2-(benzenecarbonothioylsulfanyl)acetic acid
- 현지명
- S-(티오벤조일)티오글리콜산
- 영어명
- 2-(Benzothioylthio)acetic acid
- 분자식
- C9H8O2S2
- 분자량
- 212.29
이름 및 동의어
Acetic acid, [(phenylthioxomethyl)thio]-EINECS 213-393-0((Phenylthioxomethyl)thio)acetic acidDTXSID30240972[(phenylthioxomethyl)thio]acetic acidNSC 42331NSC 68200Acetic acid, ((phenylthioxomethyl)thio)-RefChem:390447Thiobenzoylmercaptoacetic acidDTXCID60163463213-393-0
이름 더 보기
S-(티오벤조일)티오글리콜릭산S-(티오벤조일)티오글리콜산2-(벤조티오일티오)아세트산2-(Benzothioylthio)aThiobenzoyl thioglycolate.S-THIOGLYCOLIC ACID(TBTGA)(THIOBENZOYLTHIO)ACETIC ACIDTHIOBENZOYLTHIOGLYCOLIC ACID2-(benzodithioyl)acetic acid2-(Benzothioylthio)acetic acidTHIOBENZOYL-MERCAPTOACETIC ACIDTHIOBENZOYLSULFANYL ACETIC ACID
942-91-6S-(Thiobenzoyl)thioglycolic acid2-((Phenylcarbonothioyl)thio)acetic acid2-(benzenecarbonothioylsulfanyl)acetic acid[(phenylcarbonothioyl)thio]acetic acidMFCD00004927C9H8O2S2Carboxymethyl dithiobenzoate
데이터베이스 식별자
- CAS
942-91-6- PubChem CID
- 70336
- DTXSID
DTXSID30240972- ChEMBL
CHEMBL457019- EC Number
- 213-393-0
- Nikkaji
- J114G
물성
구조 계산 물성보충 중
- XLogP
- 2.5
- 극성 표면적
- 94.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 198
물리화학적 성질
- 녹는점
- 125 · 125-127 °C(lit.)
- 끓는 점
- 375.5 · 375.5±44.0 °C(Predicted)
- 밀도
- 1.379 · 1.379±0.06 g/cm3(Predicted)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 25 mg/mL, · 아세톤: 용해성25mg/mL, 투명
- 산도 계수 (pKa)
- 2.91 · 2.91±0.10(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- Orange to Brown to Dark red
- InChI
- 1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
- InChIKey
- XBEIANFIOZTEDE-UHFFFAOYSA-N
- SMILES
- OC(=O)CSC(=S)c1ccccc1
화학적 성질
DARK RED CRYSTALLINE POWDER
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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
Regulatory InformationThiobenzoylmercaptoacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3335
- HS 번호
- 29309070
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도S-(Thiobenzoyl)thioglycolic acid ((thiobenzoylthio)acetic acid) was employed as reversible addition-fragmentation chain transfer (RAFT) agent during the copolymerization of styrene and divinylbenzene. It was also employed as chain-transfer agent for the RAFT polymerizations of styrene, methyl methacrylate and butyl acrylate.It may be used to synthesize the following:N-Thiobenzoyl-DL-threonine ethyl ester by reacting with DL-threonine.Thiobenzoic acid O-esters by reacting with alkoxides.N-Thiobenzoylamino acids by reacting with amino acids.
일반 설명S-(Thiobenzoyl)thioglycolic acid (TBTGA) also known as (thiobenzoylthio)acetic acid is a reagent used for thiobenzoylation. It participates in the transformation of threonine into β-methylcysteine.
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