4-시아노-4-(티오벤조일티오)펜타노산

4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic Acid

HCID 9921763

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 201611-92-9
표준 SMILES: CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1
InChIKey: YNKQCPNHMVAWHN-UHFFFAOYSA-N
분자식: C13H13NO2S2
평균 분자량: 279.4 g/mol
단동위원소 질량: 279.038771

이름 및 식별자

우선 이름: 4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic Acid
IUPAC: 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid
현지명: 4-시아노-4-(티오벤조일티오)펜타노산
영어명: 4-Cyano-4-(thiobenzoylthio)pentanoic acid
분자식: C13H13NO2S2
분자량: 279.38

이름 및 동의어

4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic AcidRefChem:522226687-398-5201611-92-94-Cyano-4-(thiobenzoylthio)pentanoic acid4-Cyano-4-(phenylcarbonothioylthio)pentanoic acidMFCD10698690Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]-4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acidSCHEMBL466361DS-12649

이름 더 보기

4-시아노-4-(티오벤조일티오)펜타노산4-Cyano-4-(thiobenzoylthio)pentanoic acid, min. 97%4-Cyano-4-[(thioben(thiobenzoylthio)pentanoic acid4-Cyano-4-((phenylcarbonothioyl)4-Cyano-4-(thiobenzoyl)pentanoic acidCyano-4-(thiobenzoylthio)pentanoic acid4-(4-Cyanopentanoic Acid) Dithiobenzoate4-Cyano-4-(thiobenzoylthio)pentanoic acid,97%

4-Cyano-4-((phenylcarbonothioyl)thio)pentanoicacid4-Cyano-4-[CHEMBL4583854-(benzenecarbonothioylsulfanyl)-4-cyano-pentanoic AcidYNKQCPNHMVAWHN-UHFFFAOYSA-DTXSID20432869YNKQCPNHMVAWHN-UHFFFAOYSA-NBIA61192

데이터베이스 식별자

CAS: 201611-92-9
PubChem CID: 9921763
DTXSID: DTXSID20432869
ChEMBL: CHEMBL458385
EC Number: 687-398-5
Nikkaji: J1.002.582F

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 118 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 368

물리화학적 성질

녹는점: 94 · 94-98°C
끓는 점: 473 · 473.0±55.0 °C(Predicted)
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(아주 약간), DMSO(약간 용해됨), 메탄올
물리적 상태: 가루
산도 계수 (pKa): 4.07 · 4.07±0.10(Predicted)
색상: 분홍색
InChI: InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKey: YNKQCPNHMVAWHN-UHFFFAOYSA-N
SMILES: C(O)(=O)CCC(C#N)(SC(C1=CC=CC=C1)=S)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (97.5%)

안전 데이터

wgk: 1
HS 번호: 2930909899
risk_code: 43
hazard_code: Xi
safety_code: 36/37
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명Need help choosing the correct RAFT Agent Please consult the RAFT Agent to Monomer compatibility table.

상·하류 제품 정보

상류 원료

디페닐디티오퍼옥시무수물 아조비스(시아노길초산)

공급사100 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海策嵘生物科技有限公司[email protected]

화합물 노트

불러오는 중…