CAS 15205-66-0 2-(Methylsulfonyl)ethanol (HCID 84834)

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기본 정보

CAS: 15205-66-0
표준 SMILES: CS(=O)(=O)CCO
InChIKey: KFTYFTKODBWKOU-UHFFFAOYSA-N
분자식: C3H8O3S
평균 분자량: 124.16 g/mol
단동위원소 질량: 124.01941512

개요

structure given in first source

이름 및 식별자

우선 이름: 2-(Methylsulfonyl)ethanol
IUPAC: 2-methylsulfonylethanol
영어명: 2-(Methylsulfonyl)ethanol
분자식: C3H8O3S
분자량: 124.16

이름 및 동의어

2-(Methylsulfonyl)ethanol15205-66-02-(methanesulfonyl)ethanol5FI8EB2K0LDTXSID60164950RefChem:461151DTXCID5087441239-261-22-Hydroxyethyl methyl sulfone2-MethylsulfonylethanolEthanol, 2-(methylsulfonyl)-2-Methanesulfonylethanol

이름 더 보기

hydroxyethyl2-(methylsulfonyl)ethan-1-olDK5512-MESYLETHANOLhydroxyethylmethylsulfone2-(METHANESULPHONYL)ETHANOL

2-methanesulfonylethan-1-olMFCD000147472-(Methylsulphonyl)ethanol2-(methylsulfonyl) ethanol2-(Methylsulfonyl)ethyl alcohol2-Methanesulfonyl-ethanol2-Hydroxyethylmethyl sulfoneCHEMBL281616

데이터베이스 식별자

CAS: 15205-66-0
PubChem CID: 84834
DTXSID: DTXSID60164950
ChEMBL: CHEMBL281616
UNII: 5FI8EB2K0L
EC Number: 239-261-2
Nikkaji: J61.606K

물성

구조 계산 물성

XLogP: -1.1
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 118

물리화학적 성질

녹는점: 31 · 31-33 °C(lit.)
끓는 점: 148 · 148-149 °C(lit.)
밀도: 1.33 · 1.33
굴절률: 1.478 · 1.478-1.48
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.61 · 13.61±0.10(Predicted)
색상: 흰색에서 거의 흰색
수용성: 물에 용해됩니다.
BRN: 1746915 · 1746915
InChI: InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
InChIKey: KFTYFTKODBWKOU-UHFFFAOYSA-N
SMILES: C(O)CS(C)(=O)=O

화학적 성질

Clear yellow liquid or low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 29309090
safety_code: 22-24/25
F 고인화성물질: 3-9
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도2-(Methylsulfonyl)ethanol may be used as reagent in the synthesis of phenols from aryl fluorides. It may be used in the preparation of 2-(methylsulfonyl)ethyl N,N-bis(2-chloroethyl)phosphorodiamidate. 2-Hydroxyethyl Methyl Sulfone, is the versatile building block used in the synthesis of more complex sulfur containing compounds. It can be used for the studies of inhibitor and substrate moieties to acetylcholinesterase.

일반 설명Reaction of 2-(methylsulfonyl)ethanol with cotton cellulose yields methylsulfonylethyl substituents in the 2-O- to 6-O-positions of the monosubstituted D-glucopyranosyl unit of cotton cellulose.