Basic information
- CAS
1001-58-7- Standard SMILES
N#CCCS- InChIKey
FCTXEFOUDMXDPD-UHFFFAOYSA-N- Molecular formula
- C3H5NS
- Average molar mass
- 87.15 g/mol
- Monoisotopic mass
- 87.01427034
Names & identifiers
- Preferred name
- Propanenitrile, 3-mercapto-
- IUPAC
- 3-sulfanylpropanenitrile
- English name
- 3-mercaptopropiononitrile
- Molecular formula
- C3H5NS
- Molecular weight
- 87.14
Names & synonyms
1001-58-7Propanenitrile, 3-mercapto-3-mercaptopropanenitrile3-MercaptopropiononitrileEthanethiol, 2-cyano-beta-CyanoethylmercaptanEthane, 1-cyano-2-mercapto-beta-mercaptopropionitrileBRN 1738135KTV2WN28SVEINECS 213-682-14-03-00-00747 (Beilstein Handbook Reference)
Show more names
2-Cyanoethanethiol2-Cyanoethyl mercaptanβ-MercaptopropionitrilePropanenitrile,3-Mercapto-
DTXSID4061383.BETA.-MERCAPTOPROPIONITRILERefChem:869111DTXCID20324753-sulfanylpropanenitrile3-Mercaptopropionitrile1-Cyano-2-mercaptoethaneMFCD00054507
Database identifiers
- CAS
1001-58-7- PubChem CID
- 70477
- DTXSID
DTXSID4061383- UNII
- KTV2WN28SV
- EC Number
- 213-682-1
- Nikkaji
- J27.744D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 24.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 51.2
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Physicochemical properties
- Boiling point
- 204 ℃ · 204℃
- Density
- 1.019 · 1.019
- refractive index
- 1.4826 · 1.4826 (estimate)
- Flash point
- 77 ℃ · 77℃
- storage temp.
- -20 °C, · -20°C, stored under nitrogen, away from moisture
- pka
- 9.07 · 9.07±0.10(Predicted)
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2
- InChIKey
- FCTXEFOUDMXDPD-UHFFFAOYSA-N
- SMILES
- C(#N)CCS
- FDA UNII
- 2 WN28SV · KTV2WN28SV
- EPA Substance Registry System
- 3 · Propanenitrile, 3-mercapto- (1001-58-7)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-mercapto-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers51 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州鼎燕化工有限公司13588754826 13588754826 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司
Related reactions
5 records
Compound notes
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