3,3'-티오프로피오나이트릴

beta,beta'-Thiodipropionitrile

HCID 8151CAS 111-97-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CCCSCCC#N
InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N
분자식: C6H8N2S
평균 분자량: 140.21 g/mol
단동위원소 질량: 140.04081926

이름 및 식별자

우선 이름: beta,beta'-Thiodipropionitrile
IUPAC: 3-(2-cyanoethylsulfanyl)propanenitrile
현지명: 3,3'-티오프로피오나이트릴
영어명: 3,3'-Thiodipropionitrile
분자식: C6H8N2S
분자량: 140.21

이름 및 동의어

3,3'-Thiodipropionitrile111-97-7Propanenitrile, 3,3'-thiobis-2-Cyanoethyl sulfideBis(2-cyanoethyl) sulfideDicyanoethyl sulfideThiodipropionitrileUSAF HA-53,3'-ThiodipropiononitrileSulfide, bis(2-cyanoethyl)beta,beta'-ThiodipropionitrileDi(2-cyanoethyl)sulfide

이름 더 보기

3,3'-티오프로피오나이트릴usafha-5hiodipropionitrile2-cyanoethylsulfide2,2’-thiodiethylkyanidThiobis(2-cyanoethane)2-CYANOETHYL THIOETHER

PROPIONITRILE, 3,3'-THIODI-2,2'-ThiodiethylkyanidNSC 2040DTXSID90268992,2'-Thiodiethylkyanid [Czech]beta,beta'-Dicyanodiethyl sulfideDi(2-cyanoethyl) sulfide.beta.,.beta.'-Thiodipropionitrile

데이터베이스 식별자

CAS: 111-97-7
PubChem CID: 8151
DTXSID: DTXSID9026899
ChEMBL: CHEMBL3184544
UNII: AUN83T85KS
EC Number: 203-926-5
Nikkaji: J90.403A

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 72.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 129

실험 및 물리화학적 성질

SpringerMaterials PropertiesCrystal structure

Physical DescriptionLiquid

물리화학적 성질

녹는점: 24 · 24-25 °C(lit.)
끓는 점: 191 · 191-194 °C7 mm Hg(lit.)
밀도: 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.499(lit.)
인화점: 195 °C · 195 °C
물리적 상태: liquid
BRN: 1701139 · 1701139
InChI: 1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChIKey: NDVLTZFQVDXFAN-UHFFFAOYSA-N
SMILES: N#CCCSCCC#N
EPA: 3 · 3,3'-Thiodipropionitrile (111-97-7)

화학적 성질

clear colorless to slightly 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Propanenitrile, 3,3'-thiobis-

Propanenitrile, 3,3'-thiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanenitrile, 3,3'-thiobis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: UG4375000
ridadr: UN 3334
독성: mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),National Technical Information Service. Vol. AD277-689,
HS 번호: 29309099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: 97-3-25
F 고인화성물질: 13
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

U.S. Production2023: 794,304 lb

Consumer UsesAntioxidant

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Propanenitrile, 3,3'-thiobis-: ACTIVE

응용 분야

용도Preservative, selective solvent, chromatography.

공급사25 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

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