펜타메틸벤젠설포닐 클로라이드

Pentamethylbenzenesulphonyl chloride

HCID 590180CAS 52499-94-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
분자식: C11H15ClO2S
평균 분자량: 246.75 g/mol
단동위원소 질량: 246.0481286

이름 및 식별자

우선 이름: Pentamethylbenzenesulphonyl chloride
IUPAC: 2,3,4,5,6-pentamethylbenzenesulfonyl chloride
현지명: 펜타메틸벤젠설포닐 클로라이드
영어명: Pentamethylbenzenesulfonyl chloride
분자식: C11H15ClO2S
분자량: 246.75

이름 및 동의어

Pentamethylbenzenesulfonyl chloride52499-94-2Pentamethylbenzenesulphonyl chlorideDTXSID10200493EINECS 257-968-4RefChem:859835DTXCID10122984257-968-42,3,4,5,6-pentamethylbenzene-1-sulfonyl chloride2,3,4,5,6-Pentamethylbenzenesulfonyl chlorideMFCD00014722pentamethylbenzene-1-sulfonyl chloride

이름 더 보기

펜타메틸벤젠설포닐클로라이드펜타메틸벤젠술포닐염화물Pentamethylphenylsulfonyl chloridePentamethylbenzenesulfonyl chloride 97%PENTAMETHYLBENZENESULFONYL CHLORIDE, 98+%Pentamethylbenzenesulphonyl chloride, 98+%Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl-

2,3,4,5,6-pentamethylbenzene-1-sulphonyl chlorideBenzenesulfonyl chloride, pentamethyl-AKOS000144943F874822,3,4,5,6-pentamethylbenzene-1-sulfonylchloride2,3,4,5,6-Pentamethylbenzenesulfonyl chloride #F0001-1356SCHEMBL816659

데이터베이스 식별자

CAS: 52499-94-2
PubChem CID: 590180
DTXSID: DTXSID10200493
EC Number: 257-968-4
Nikkaji: J267.340A

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 304

물리화학적 성질

녹는점: 81 · 81-85 °C(lit.)
끓는 점: 362.5 · 362.5±42.0 °C(Predicted)
밀도: 1.189 · 1.189±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 결정질 고체
색상: Off white to dark grey
BRN: 2844881 · 2844881
InChI: 1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
SMILES: Cc1c(C)c(C)c(c(C)c1C)S(Cl)(=O)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 2930909899
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도Pentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.