Basic information
- Standard SMILES
N#CCCSCCC#N- InChIKey
NDVLTZFQVDXFAN-UHFFFAOYSA-N- Molecular formula
- C6H8N2S
- Average molar mass
- 140.21 g/mol
- Monoisotopic mass
- 140.04081926
Names & identifiers
- Preferred name
- beta,beta'-Thiodipropionitrile
- IUPAC
- 3-(2-cyanoethylsulfanyl)propanenitrile
- English name
- 3,3'-Thiodipropionitrile
- Molecular formula
- C6H8N2S
- Molecular weight
- 140.21
Names & synonyms
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
Show more names
usafha-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
Database identifiers
- CAS
111-97-7- PubChem CID
- 8151
- DTXSID
DTXSID9026899- ChEMBL
CHEMBL3184544- UNII
- AUN83T85KS
- EC Number
- 203-926-5
- Nikkaji
- J90.403A
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 24 · 24-25 °C(lit.)
- Boiling point
- 191 · 191-194 °C7 mm Hg(lit.)
- Density
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.499(lit.)
- Flash point
- 195 °C · 195 °C
- form
- 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
- CAS DataBase Reference
- 111 · 111-97-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 83 T85KS · AUN83T85KS
- EPA Substance Registry System
- 3 · 3,3'-Thiodipropionitrile (111-97-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P261-P271-P302+P352-P332+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P312-P403+P233-P405-P501
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 2 · 2
- RTECS
- 4375000 · UG4375000
- F
- 13 · 13
- TSCA
- TSCA listed
- HS Code
- 29309099 · 29309099
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),National Technical Information Service. Vol. AD277-689,
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UG4375000
- ridadr
- UN 3334
- hs_code
- 29309099
- Toxicity
- mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),National Technical Information Service. Vol. AD277-689,
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P261-P271-P302+P352-P332+P313-P362+P364-P305+P351+P338-P337+P313-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 794,304 lb
Consumer UsesAntioxidant
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanenitrile, 3,3'-thiobis-: ACTIVE
Applications
UsesPreservative, selective solvent, chromatography.
Suppliers25 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
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]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
成都润泽本土化工有限公司13096311329 028-88469284 616445927 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Related reactions
6 records
Linked notes
Loading…