Tetramethylene sulfoxide

HCID 1128CAS 1600-44-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=S1CCCC1
InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N
분자식: C4H8OS
평균 분자량: 104.17 g/mol
단동위원소 질량: 104.02958588

개요

Tetrahydrothiophene 1-oxide is a member of tetrahydrothiophenes.

이름 및 식별자

우선 이름: Tetramethylene sulfoxide
IUPAC: thiolane 1-oxide
영어명: Tetramethylene sulfoxide
분자식: C4H8OS
분자량: 104.17

이름 및 동의어

Tetramethylene sulfoxide1600-44-8tetrahydrothiophene 1-oxideThiolane 1-oxideThiophane oxideTetrahydrothiophene oxideTHIOPHENE, TETRAHYDRO-, 1-OXIDEThiophane monoxideTetramethylene sulphoxideFL7PF5FLM2DTXSID6061814NSC-65433

이름 더 보기

thiophane1-oxidethiophanemonoxide1λ?-thiolan-1-oneThiophene sulfoxide

RefChem:897349DTXCID6035152216-493-2Thiophane 1-oxideTetrametylene sulfoxideMFCD00005477NSC 654331-thiolan-1-one

데이터베이스 식별자

CAS: 1600-44-8
PubChem CID: 1128
DTXSID: DTXSID6061814
ChEMBL: CHEMBL1207
ChEBI: CHEBI:138746
UNII: FL7PF5FLM2
EC Number: 216-493-2
Nikkaji: J40.777A

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 36.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 61.9

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesSchoenflies notation

LogP-0.96

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

끓는 점: 235 · 235-237 °C(lit.)
밀도: 1.158 g/mL · 1.158 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.52(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 액체
색상: 무색~황색으로 투명함
수용성: 물에 완전히 섞임.
BRN: 105274 · 105274
Dielectric constant: 5.6 · 5.6(25℃)
InChI: 1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N
SMILES: O=S1CCCC1
EPA: 1 · Thiophene, tetrahydro-, 1-oxide (1600-44-8)

화학적 성질

clear colorless to yellow liquid

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

Regulatory InformationThiophene, tetrahydro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 3,500 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Dimethyl sulfoxide.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: XN0830000
독성: mouse,LD50,intraperitoneal,3500mg/kg (3500mg/kg),International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961.
HS 번호: 29041000
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationThiophene, tetrahydro-, 1-oxide: ACTIVE

응용 분야

용도In a comparative study of aromatic fluorodenitration with Potassium fluoride, in several dipolar aprotic solvents, a much faster reaction rate was observed with DMSO or tetramethylene sulfoxide than with the more commonly used Sulfolane.