CAS 1193-82-4 Methyl phenyl sulfoxide (HCID 14516)

개요

(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It is functionally related to a thioanisole.

이름 및 식별자

우선 이름: Methyl phenyl sulfoxide
IUPAC: methylsulfinylbenzene
영어명: Methyl phenyl sulfoxide
분자식: C7H8OS
분자량: 140.2

이름 및 동의어

METHYL PHENYL SULFOXIDE1193-82-4(Methylsulfinyl)benzeneSulfoxide, methyl phenylThioanisole S-oxidePhenyl methyl sulfoxideCHEBI:134307RefChem:818040214-781-2Benzene, (methylsulfinyl)-methylsulfinylbenzenemethanesulfinylbenzene

이름 더 보기

DK490DKFELEX0114MethylPhenylSulfoxide>(methylsulphinyl)benzene

METHYLPHENYLSULFOXIDEMFCD00002088Methylphenyl sulphoxidemethyl phenyl sulphoxide(Methylsulphinyl)benzene1-(methylsulfinyl)benzenephenylmethylsulfoxideEINECS 214-781-2

데이터베이스 식별자

CAS: 1193-82-4
PubChem CID: 14516
DTXSID: DTXSID40870860
ChEMBL: CHEMBL326279
ChEBI: CHEBI:134307
EC Number: 214-781-2
Nikkaji: J1.069.994K、J110.556F

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 36.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 105

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds

LogP0.55

Vapor Pressure0.02 [mmHg]

Physical DescriptionWhite hygroscopic crystals; mp = 34-36 deg C; [Acros Organics MSDS]

물리화학적 성질

녹는점: 26 · 26-29 °C (lit.)
끓는 점: 139 · 139-140 °C/14 mmHg (lit.)
밀도: 1.1182 · 1.1182 (rough estimate)
굴절률: 20 · n20/D 1.5775(lit.)
인화점: 187 °F · 187 °F
저장 조건: 2 · 2-8°C
물리적 상태: 결정질 저융점 질량
색상: 하얀색
BRN: 1904976 · 1904976
InChI: InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: JXTGICXCHWMCPM-UHFFFAOYSA-N
SMILES: C1(S(C)=O)=CC=CC=C1

화학적 성질

white crystalline low melting mass

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, 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. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzene, (methylsulfinyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29309090
risk_code: 37/38-41
hazard_code: Xi
safety_code: 22-24/25-39-26
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl phenyl sulfoxide has been used in the synthesis of:isotopically labelled 1, 3-dithiane, a useful labeled synthonnelfinavir, potent HIV-protease inhibitorsulfoximines and in studies on solvent-water partitioning

일반 설명(R)-methyl phenyl sulfoxide is an important pharmaceutical intermediate.