S-(티오벤조일)티오글리콜산

((Phenylthioxomethyl)thio)acetic acid

HCID 70336

노트 반응

부분 구조 검색 유사 구조 찾기

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 물성

XLogP: 2.5
극성 표면적: 94.7 Å²
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

GHS 분류

GHS Classification · 4건

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 · 2건

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.