1,3-Benzodioxole-5-sulfonyl chloride

HCID 4913401CAS 115010-10-1

기본 정보

표준 SMILES: O=S(=O)(Cl)c1ccc2c(c1)OCO2
InChIKey: ICUBASIDCXDQAW-UHFFFAOYSA-N
분자식: C7H5ClO4S
평균 분자량: 220.63 g/mol
단동위원소 질량: 219.95970732

이름 및 식별자

우선 이름: 1,3-Benzodioxole-5-sulfonyl chloride
IUPAC: 1,3-benzodioxole-5-sulfonyl chloride
영어명: Benzo[1,3]dioxole-5-sulfonyl chloride
분자식: C7H5ClO4S
분자량: 220.63

이름 및 동의어

115010-10-11,3-benzodioxole-5-sulfonyl chlorideDTXSID30406773RefChem:217958DTXCID80357625695-603-4benzo[d][1,3]dioxole-5-sulfonyl chlorideBenzo[1,3]dioxole-5-sulfonyl ChlorideMFCD049745241,3-Benzodioxole-5-sulphonyl chloride1,3-Benzodioxole-5-sulfonylchlorideSCHEMBL560493

이름 더 보기

OTAVA-BB BB7020430867benzo[1,3]dioxol-5-sulfonyl chloride5-(Chlorosulphonyl)-1,3-benzodioxole1,3-Benzodioxole-5-sulphonyl chloride 97%1,3-Benzodioxole-5-sulphonyl chloride 95+%1,3-Benzodioxole-5-sulfonyl chloride - [B94330]

2H-1,3-benzodioxole-5-sulfonyl chlorideICUBASIDCXD5-Benzodioxolesulfonyl ChlorideSCHEMBL294371661,3-dioxaindane-5-sulfonyl chlorideBBL011059SBB016752AKOS000272852

데이터베이스 식별자

CAS: 115010-10-1
PubChem CID: 4913401
DTXSID: DTXSID30406773
EC Number: 695-603-4
Nikkaji: J2.156.049I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 61 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 283

물리화학적 성질

녹는점: 46 · 46-49
끓는 점: 326.5 · 326.5±31.0 °C(Predicted)
밀도: 1.607 · 1.607±0.06 g/cm3(Predicted)
인화점: 110 ℃ · >110℃
저장 조건: 2 · 2-8°C
물리적 상태: solid
InChI: 1S/C7H5ClO4S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey: ICUBASIDCXDQAW-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1ccc2OCOc2c1

안전 및 규제

GHS 분류

GHS Classification · 4건

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory.