Basic information
- CAS
52407-43-9- Standard SMILES
N#CCc1coc2ccccc12- InChIKey
BJAJKVZABJZXDC-UHFFFAOYSA-N- Molecular formula
- C10H7NO
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.05276384
Names & identifiers
- Preferred name
- Benzofuran-3-acetonitrile
- IUPAC
- 2-(1-benzofuran-3-yl)acetonitrile
- English name
- 1-Benzofuran-3-ylacetonitrile
- Molecular formula
- C10H7NO
- Molecular weight
- 157.17
Names & synonyms
Benzofuran-3-acetonitrileRefChem:565231621-665-91-benzofuran-3-ylacetonitrile52407-43-92-(1-benzofuran-3-yl)acetonitrile3-Benzo[b]furylacetonitrile2-(3-benzofuranyl)acetonitrileMFCD021835552-(benzofuran-3-yl)acetonitrilebenzo[b]furan-3-acetonitrile3-Benzofuranylacetonitrile
Show more names
3-BenzofuranacetonitrileBenzobüfuran-3-acetonitrile, 99%
3-Cyanomethylbenzo[b]furanDTXSID70377711AC6292AKOS005255003AS-59771SY0456232-benzo[b]furan-3-ylethanenitrileFT-0622683
Database identifiers
- CAS
52407-43-9- PubChem CID
- 2769401
- DTXSID
DTXSID70377711- EC Number
- 621-665-9
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 36.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 38 · 38-42 °C(lit.)
- Boiling point
- 120 °C0.5 · 120 °C0.5 mm Hg(lit.)
- Density
- 1.185 · 1.185±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- form
- solid
- Appearance
- Off-white to yellow Solid
- Water Solubility
- Insoluble in water.
- BRN
- 1282785 · 1282785
- InChI
- 1S/C10H7NO/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
- InChIKey
- BJAJKVZABJZXDC-UHFFFAOYSA-N
- SMILES
- N#CCc1coc2ccccc12
- CAS DataBase Reference
- 52407 · 52407-43-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- 3276
- risk_code
- 22-36-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39-22
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesBenzo[b]furan-3-acetonitrile is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
Upstream & downstream products
Upstream raw materials
Suppliers51 total
Related reactions
19 records
Compound notes
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