Methyl phenylsulfonyl acetate

HCID 555619

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기본 정보

CAS: 34097-60-4
표준 SMILES: COC(=O)CS(=O)(=O)c1ccccc1
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
분자식: C9H10O4S
평균 분자량: 214.24 g/mol
단동위원소 질량: 214.0299798

이름 및 식별자

우선 이름: Methyl phenylsulfonyl acetate
IUPAC: methyl 2-(benzenesulfonyl)acetate
영어명: Methyl phenylsulfonylacetate
분자식: C9H10O4S
분자량: 214.24

이름 및 동의어

Methyl phenylsulfonylacetate34097-60-4methyl 2-(phenylsulfonyl)acetateMethyl phenylsulfonyl acetateMethyl benzenesulfonylacetatePhenylsulfonylacetic Acid Methyl EsterDTXSID50872012RefChem:818043DTXCID40819618608-946-1methyl 2-(benzenesulfonyl)acetateMFCD00007555

이름 더 보기

MethylphenylsulfonMETHYL PHENYLSULPHONYLACETATEMethylPhenylsulfonylacetate>Methylphenylsulfonylacetate,98%Methyl phenylsulfonylacetate,97%METHYL A-(PHENYLSULFONYL)ACETATEMethyl phenylsulfonylacetate 97%

SCHEMBL602Benzenesulfonyl-acetic acid methyl esterMethyl .alpha.-(phenylsulfonyl)acetatephenylsulfonyl acetic acid methyl esterSY049693METHYLPHENYLSULFONYLACETATEmethyl(phenylsulfonyl)acetatemethyl 2-(be

데이터베이스 식별자

CAS: 34097-60-4
PubChem CID: 555619
DTXSID: DTXSID50872012
ChEMBL: CHEMBL162146
EC Number: 608-946-1
Nikkaji: J150.047C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 68.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 282

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesChemical shift

LogP0.93

Vapor Pressure0.0000817 [mmHg]

Physical DescriptionClear light yellow viscous liquid; [Sigma-Aldrich MSDS] White solid; mp = 30 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 30 °C · 30°C
끓는 점: 165 °C/0.05 · 165 °C/0.05 mmHg (lit.)
밀도: 1.305 g/mL · 1.305 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.535(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: clear liquid to slightly cloudy liquid
색상: Light orange to Yellow to Green
Specific Gravity: 1.282 · 1.282
수용성: 물에 불용성.
BRN: 2051463 · 2051463
InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey: NLEAIFBNKPYTGN-UHFFFAOYSA-N
SMILES: C(OC)(=O)CS(C1=CC=CC=C1)(=O)=O

화학적 성질

clear colorless to yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29309090
risk_code: 10
safety_code: 23-24/25-43-36/37/39-15/16
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Methyl phenylsulfonylacetate has been used in a key step during the synthesis of (-)-hybridalactone, marine eicosanoid isolated from the red alga Laurencia hybrida, in dehydrative alkylation of alcohols under modified Mitsunobu conditions followed by desulfonylation using magnesium, in three step synthesis of 2-(hydroxymethyl)indene.