Benzopyran
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Basic information
- CAS
254-04-6- Standard SMILES
C1=Cc2ccccc2OC1- InChIKey
KYNSBQPICQTCGU-UHFFFAOYSA-N- Molecular formula
- C9H8O
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.05751488
Overview
2H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is an organic heterobicyclic compound and a chromene. It is a tautomer of a 4H-chromene.
Names & identifiers
- Preferred name
- Benzopyran
- IUPAC
- 2H-chromene
- English name
- 2H-chromene
- Molecular formula
- C9H8O
- Molecular weight
- 132.16
Names & synonyms
BenzopyranBenzopyransRefChem:916951CHEBI:227272H-Chromene254-04-62H-1-BENZOPYRAN1,2-Benzopyran3-Chromenedelta-3-Chromene1,2-ChromeneMFCD01662267
Show more names
7U3W6XRV5UBRN 0109871UNII-7U3W6XRV5Uchrom-3-ene2H-benzo[b]pyranSCHEMBL9208SCHEMBL161795-17-02-00019 (Beilstein Handbook Reference)
Database identifiers
- CAS
254-04-6- PubChem CID
- 9211
- DTXSID
DTXSID80180051- ChEBI
CHEBI:35601- UNII
- 7U3W6XRV5U
- Nikkaji
- J5.443G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 204.08 °C · 204.08°C (rough estimate)
- Density
- 1.0993 · 1.0993
- refractive index
- 1.5869 · 1.5869
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 U3W6XRV5U · 7U3W6XRV5U
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4.
Related reactions
47 records
Compound notes
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