5,6-Dimethoxy-1,3-dihydro-2-benzofuran-1,3-dione

HCID 610356

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Basic information

CAS: 4821-94-7
Standard SMILES: COc1cc2c(cc1OC)C(=O)OC2=O
InChIKey: IMSDRBDUANUSRL-UHFFFAOYSA-N
Molecular formula: C10H8O5
Average molar mass: 208.17 g/mol
Monoisotopic mass: 208.03717335

Names & identifiers

Preferred name: 5,6-Dimethoxy-1,3-dihydro-2-benzofuran-1,3-dione
IUPAC: 5,6-dimethoxy-2-benzofuran-1,3-dione
English name: 4,5-diMethoxy-phthalic anhydride,
Molecular formula: C10H8O5
Molecular weight: 208.17

Names & synonyms

4821-94-75,6-dimethoxy-1,3-dihydro-2-benzofuran-1,3-dioneRefChem:528076867-891-35,6-dimethoxyisobenzofuran-1,3-dione4,5-dimethoxy-phthalic anhydride5,6-Dimethoxy-2-benzofuran-1,3-dione4,5-diMethoxy-phthalic anhydride,MFCD279243224,5-dimethoxyphthalic anhydridem-Hemipic anhydridem-Hemipinsaureanhydrid

Show more names

4，5-dimethoxyorthobenzenemacetic acid1,3-ISOBENZOFURANDIONE, 5,6-DIMETHOXY-5,6-DIMETHOXYISOBENZOFURAN-1,3-DIONE 1G5, 6-dimethoxy isobenzofuran-1, 3-diketone5,6-di Methoxy group Isobenzofuran 1,3-dione

SCHEMBL2928543SCHEMBL29557279EAA821944,5-dimethoxyphthalic acid anhydrideAKOS005167172AS-46915SY1223955,6-Dimethoxy-2-benzofuran-1,3-dione #

Database identifiers

CAS: 4821-94-7
PubChem CID: 610356
EC Number: 867-891-3
Nikkaji: J734.538K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 260

Physicochemical properties

Melting point: 175 °C · 175 °C
Boiling point: 382.3 · 382.3±32.0 °C(Predicted)
Density: 1.382 · 1.382±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Yellow to brown Solid
InChI: InChI=1S/C10H8O5/c1-13-7-3-5-6(4-8(7)14-2)10(12)15-9(5)11/h3-4H,1-2H3
InChIKey: IMSDRBDUANUSRL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(OC)C(OC)=C2)C(=O)O1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338