1,3-Dithiane (HCID 10451)

개요

1,3-dithiane is a dithiane.

이름 및 식별자

우선 이름: 1,3-Dithiane
IUPAC: 1,3-dithiane
영어명: 1,3-Dithiane
분자식: C4H8S2
분자량: 120.24

이름 및 동의어

1,3-Dithiane505-23-71,3-Dithiacyclohexanem-DITHIANEDithiane-1,3NSC-15783063527N060GCHEBI:47845DTXSID40198516RefChem:72830DTXCID00121007208-006-7

이름 더 보기

1,3-DithaneMETA-DITHIANE1,3-Dithiane>1,3-Dithiane,97%1,3-Dithiane,99%1,3-Dithiane,98%

MFCD000066541,3-dithian[1,3]dithianeDithiane-1,3 [French]CCRIS 6777EINECS 208-006-7NSC 157830AI3-62288

데이터베이스 식별자

CAS: 505-23-7
PubChem CID: 10451
DTXSID: DTXSID40198516
ChEBI: CHEBI:47845
UNII: 63527N060G
EC Number: 208-006-7
Nikkaji: J101.091C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 50.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 32.5

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesCoriolis coupling

Melting Point54 °C

Physical Description · 2건

White crystalline powder with a stench; [Alfa Aesar MSDS]

Solid

물리화학적 성질

녹는점: 52 · 52-54 °C (lit.)
끓는 점: 207 · 207-208°C
밀도: 1.062 · 1.062 (estimate)
굴절률: 1.5981 · 1.5981 (estimate)
인화점: 195 °F · 195 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 수정, 바늘 또는 분말
산도 계수 (pKa): 31 · 31(at 25℃)
색상: 흰색에서 옅은 베이지까지
냄새: 0.01 % · 프로필렌 글리콜 중 0.01%. 마늘 구이
냄새 유형: 마늘 냄새
수용성: 벤젠, 에테르, 클로로포름 및 테라히드로푸란에 용해됩니다. 물에 약간 용해됩니다.
비열: 0.92 J/ · Cp(gas): 0.92 J/(g·K), at 25℃
BRN: 102534 · 102534
InChI: 1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKey: WQADWIOXOXRPLN-UHFFFAOYSA-N
SMILES: C1CSCSC1
LogP: 1.729 · 1.729 (est)
NIST: 1 · 1,3-Dithiane(505-23-7)

화학적 성질

white to pale beige crystals, needles or powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

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, 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

Regulatory Information1,3-Dithiane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,500 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
rtecs: JO5070000
ridadr: UN 1325 4.1/PG 2
HS 번호: 29349990
risk_code: 20/21/22
safety_code: 22-24/25
포장분류: III
위험 등급: 4.1
F 고인화성물질: 13
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

응용 분야 · 2건

용도1,3-Dithiane is used in umpolung reactions such as the Corey-Seebach reaction. It acts as a reagent for the deoxygenation of sulfoxides to their corresponding sulfides. Further, it is used as a protecting group for carbonyl compounds used in organic synthesis. It serves as a useful labeled synthon. In addition to this, it is used in the preparation of 2-ethyl-[1,3]dithiane.

일반 설명1,3-Dithiane, a protected formaldehyde anion equivalent, serves as useful labeled synthon.