5-Chloro-3a,4,7,7a-tetrahydro-1,3-isobenzofurandione
Basic information
- CAS
14737-08-7- Standard SMILES
O=C1OC(=O)C2CC(Cl)=CCC12- InChIKey
BXROLDVQUZEYDH-UHFFFAOYSA-N- Molecular formula
- C8H7ClO3
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.0083718
Names & identifiers
- Preferred name
- 5-Chloro-3a,4,7,7a-tetrahydro-1,3-isobenzofurandione
- IUPAC
- 5-chloro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
- English name
- 4-Chlorotetrahydrophthalic anhydride
- Molecular formula
- C8H7ClO3
- Molecular weight
- 186.59
Names & synonyms
14737-08-75-chloro-3a,4,7,7a-tetrahydro-1,3-isobenzofurandioneRefChem:10727964-chloro-1,2,3,6-tetrahydrophthalic anhydride5-chloro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione4-Chlortetrahydroftalanhydrid [Czech]4-Chlortetrahydroftalanhydrid4-Cyclohexene-1,2-dicarboxylic anhydride, 4-chloro-SCHEMBL8533602DTXSID20933104BXROLDVQUZEYDH-UHFFFAOYSA-NAnhydrid kyseliny 4-chlor-1,2,3,6-tetrahydroftalove [Czech]
Show more names
1fcl4-Chlorotetrahydrophthalic anhydride
Anhydrid kyseliny 4-chlor-1,2,3,6-tetrahydroftalove1,3-Isobenzofurandione, 5-chloro-3a,4,7,7a-tetrahydro-
Database identifiers
- CAS
14737-08-7- PubChem CID
- 85765
- DTXSID
DTXSID20933104- Nikkaji
- J48.238B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 282
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 123 · 123-124 °C(Solv: acetone (67-64-1))
- Boiling point
- 266.91 °C · 266.91°C (rough estimate)
- Density
- 1.3245 · 1.3245 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- EWG's Food Scores
- 1 · 1
Related reactions
1 records
Compound notes
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