2,1-Benzisoxazole
Basic information
- CAS
271-58-9- Standard SMILES
c1ccc2nocc2c1- InChIKey
FZKCAHQKNJXICB-UHFFFAOYSA-N- Molecular formula
- C7H5NO
- Average molar mass
- 119.12 g/mol
- Monoisotopic mass
- 119.03711378
Overview
2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a mancude organic heterobicyclic parent and a member of 2,1-benzoxazoles.
Names & identifiers
- Preferred name
- 2,1-Benzisoxazole
- IUPAC
- 2,1-benzoxazole
- English name
- 2,1-Benzisoxazole
- Molecular formula
- C7H5NO
- Molecular weight
- 119.12
Names & synonyms
Anthranil2,1-Benzisoxazole271-58-9NSC-99331DTXSID0018156558GQ20G9W6RefChem:558230DTXCID40104056205-980-52,1-benzoxazoleBENZO[C]ISOXAZOLEBenz(c)isoxazole
Show more names
BENZO[D]ISOXAZOLEBENZISOXAZOLEAnthranil >2,1-benzoxazole2,1-Benzoisoxazole2,1-Benzisoxazole,99%
MFCD00005806Anthranil, 99%NSC99331EINECS 205-980-5NCIOpen2_002087SCHEMBL175342UNII-58GQ20G9W6AKOS005255306
Database identifiers
- CAS
271-58-9- PubChem CID
- 67498
- DTXSID
DTXSID00181565- ChEMBL
CHEMBL508432- ChEBI
CHEBI:51555- UNII
- 58GQ20G9W6
- EC Number
- 205-980-5
- Nikkaji
- J5.446A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
LogP1.52
Physicochemical properties
- Melting point
- -18.15 °C · <-18.15°C
- Boiling point
- 101 · 101-102 °C15 mm Hg(lit.)
- Density
- 1.183 g/mL · 1.183 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.584(lit.)
- Flash point
- 201 °F · 201 °F
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- -2.03 · -2.03±0.30(Predicted)
- form
- Liquid
- color
- Clear yellow to brown-red
- InChI
- InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H
- InChIKey
- FZKCAHQKNJXICB-UHFFFAOYSA-N
- SMILES
- N1=C2C(C=CC=C2)=CO1
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-25-24
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesAnthranil undergoes thermal decomposition during single pulse shock-tube experiments to form aniline and cyclopentadiene carbonitrile. Surface-enhanced Raman spectrum of anthranil in activated silver colloid has been studied.
General DescriptionAnthranil undergoes thermal decomposition during single pulse shock-tube experiments to form aniline and cyclopentadiene carbonitrile. Surface-enhanced Raman spectrum of anthranil in activated silver colloid has been studied.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4.
Suppliers
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Related reactions
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Compound notes
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