Basic information
- CAS
1641-09-4- Standard SMILES
N#Cc1ccsc1- InChIKey
GSXCEVHRIVLFJV-UHFFFAOYSA-N- Molecular formula
- C5H3NS
- Average molar mass
- 109.15 g/mol
- Monoisotopic mass
- 108.9986201
Names & identifiers
- Preferred name
- Thiophene-3-carbonitrile
- IUPAC
- thiophene-3-carbonitrile
- English name
- 3-Thiophenecarbonitrile
- Molecular formula
- C5H3NS
- Molecular weight
- 109.15
Names & synonyms
3-ThiophenecarbonitrileThiophene-3-carbonitrileEINECS 216-687-7DTXSID40167707RefChem:189618DTXCID8090198216-687-7GSXCEVHRIVLFJV-UHFFFAOYSA-N3-Cyanothiophene1641-09-4MFCD001518523-Thiophene acetonitrile
Show more names
3-cyanothiophenBUTTPARK 96\11-313-Thiophenecarbonitr3-Cyanothiophene >3-THIOPHENECARBONITRILEThiophen-3-carbonitrile3-Thiophenecarbonitrile 95%3-Thiophenecarbonitrile,94%
Thiophene-3-nitrileSCHEMBL154729PS-9267SY017477EN300-43587F0001-0595Z57900046Thiopheno-3-carbonitrile
Database identifiers
- CAS
1641-09-4- PubChem CID
- 74231
- DTXSID
DTXSID40167707- UNII
- W5M8JGB6V6
- EC Number
- 216-687-7
- Nikkaji
- J195.277C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 102
Experimental & physicochemical properties
SpringerMaterials PropertiesElectric dipole moment
Physicochemical properties
- Boiling point
- 82 °C10 · 82 °C10 mm Hg(lit.)
- Density
- 1.2 g/mL · 1.2 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5630(lit.)
- Flash point
- 186 °F · 186 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- Liquid
- Specific Gravity
- 1.2 · 1.2
- color
- Clear colorless
- BRN
- 107104 · 107104
- InChI
- 1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
- InChIKey
- GSXCEVHRIVLFJV-UHFFFAOYSA-N
- SMILES
- N#Cc1ccsc1
- CAS DataBase Reference
- 1641 · 1641-09-4(CAS DataBase Reference)
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 (91.5%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (91.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29341000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-36-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Applications
Uses3-Thiophenecarbonitrile can be used to synthesize the following:2,4-dinaphthyl-3-cyanothiophene via reaction with iodonaphthalene2,5-bis-tri(n-butyl)tin-3-cyanothiophene, a building block for the synthesis of new alternating (3-alkyl/3-cyano)thiophene copolymers
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
11 records
Compound notes
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