4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride

HCID 562787CAS 80745-07-9

기본 정보

표준 SMILES: COc1cc(C)c(S(=O)(=O)Cl)c(C)c1C
InChIKey: DWLYVEYCCPEHLX-UHFFFAOYSA-N
분자식: C10H13ClO3S
평균 분자량: 248.73 g/mol
단동위원소 질량: 248.0273931

이름 및 식별자

우선 이름: 4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride
IUPAC: 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride
영어명: 4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONYL CHLORIDE
분자식: C10H13ClO3S
분자량: 248.73

이름 및 동의어

80745-07-94-Methoxy-2,3,6-trimethylbenzenesulfonyl chlorideDTXSID00340236RefChem:99569DTXCID20291317626-430-4DWLYVEYCCPEHLX-UHFFFAOYSA-N4-Methoxy-2,3,6-trimethylbenzene-1-sulfonyl chlorideMFCD000388464-methoxy-2,3,6-trimethyl-benzenesulfonyl chloride4-methoxy-2,3,6-trimethylphenylsulfonyl chlorideSCHEMBL248149

이름 더 보기

MTR-CLMTR CHLORIDE4-METHOXY-2,3,6-TRIMETHYLBENZENE-4-Methoxy-2,3,6-trimethylphenylaulfomyl chloride4-METHOXY-2,3,6-TRIMETHYLBENZENESULPHONYL CHLORIDEBenzenesulfonyl chloride, 4-methoxy-2,3,6-trimethyl-4-METHOXY-2,3,6-TRIMETHYLBENZENE-SULFONYL CHLORIDE 97+%Benzenesulfonyl chloride, 4-methoxy-2,3,6-trimethyl- (9CI)

SBB063084AKOS006222485DS-6170DB-056454CS-01870244-methoxy-2,3,6-trimethylphenylsulfonylchloridechloro(4-methoxy-2,3,6-trimethylphenyl)sulfone(4-methoxy-2,3,6-trimethylphenyl)sulfonylchloride

데이터베이스 식별자

CAS: 80745-07-9
PubChem CID: 562787
DTXSID: DTXSID00340236
EC Number: 626-430-4
Nikkaji: J2.344.895E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 309

물리화학적 성질

녹는점: 57 · 57-61 °C
끓는 점: 372.5 · 372.5±42.0 °C(Predicted)
밀도: 1.25 · 1.250±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
BRN: 4867665 · 4867665
주요 응용: 펩타이드 합성
InChI: 1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3
InChIKey: DWLYVEYCCPEHLX-UHFFFAOYSA-N
SMILES: COc1cc(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.