1-(Methylsulphonyl)acetone

HCID 78695CAS 5000-46-4

기본 정보

표준 SMILES: CC(=O)CS(C)(=O)=O
InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N
분자식: C4H8O3S
평균 분자량: 136.17 g/mol
단동위원소 질량: 136.01941512

이름 및 식별자

우선 이름: 1-(Methylsulphonyl)acetone
IUPAC: 1-methylsulfonylpropan-2-one
영어명: METHYLSULFONYLACETONE
분자식: C4H8O3S
분자량: 136.17

이름 및 동의어

1-(Methylsulphonyl)acetoneEINECS 225-665-6DTXSID00198178NSC 35395RefChem:428018DTXCID30120669225-665-65000-46-4METHYLSULFONYLACETONE1-(Methylsulfonyl)propan-2-one1-methylsulfonylpropan-2-oneMethanesulfonylacetone

이름 더 보기

1-Mesyl-2-propanoneMethylsulphonylacetone2-Oxopropylmethyl sulfoneMethylsulfonylacetone, 98+%

1-methanesulfonylpropan-2-onemethanesulphonylacetone2-Propanone, 1-(methylsulfonyl)-MFCD000147451-(Methylsulfonyl)-2-propanoneNSC-353951-(methylsulfonyl)acetone(Methylsulfonyl)acetone

데이터베이스 식별자

CAS: 5000-46-4
PubChem CID: 78695
DTXSID: DTXSID00198178
UNII: 3R8R8J4V2L
EC Number: 225-665-6
Nikkaji: J203.234A

물성

구조 계산 물성

XLogP: -0.6
극성 표면적: 59.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 48 · 48-52 °C (lit.)
끓는 점: 300.8 · 300.8±25.0 °C(Predicted)
밀도: 1.208 · 1.208±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 분말 또는 결정
수용성: 물에 불용성.
BRN: 1754113 · 1754113
InChI: 1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChIKey: NWEYGXQKFVGUFR-UHFFFAOYSA-N
SMILES: CC(=O)CS(C)(=O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29302000
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methylsulfonylacetone is used as reactant for Stereoselective preparation of chiral cyclic ketones. It is used in the Preparation of poly-substituted pyridines. It aids for Gold-catalyzed Friedlander cyclocondensation reaction. It is used as reactant in Radical homoallylation reactions, multicomponent cyclocondensation with aldehydes and aminoazoles.

일반 설명Methanesulfonylacetone is a sulfonyl group-containing active methylene compound. It can react with Baylis–Hillman acetates in dimethylformamide/potassium carbonate system to form ortho-hydroxyacetophenone derivatives.