3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
Properties
- Molecular formula
- C9H10O2
- Molar mass
- 150.18 g/mol
- Exact mass
- 150.0681 Da
- logP
- 0.98Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
85718-44-1SMILES
C1C2C=CC1C3C2COC3=OInChIKey
WOJWXGGCIZZKFQ-UHFFFAOYSA-NInChI
InChI=1S/C9H10O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h1-2,5-8H,3-4H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.66 (m, J = 6.8, 5.5 Hz, 1H), 5.66 (m, J = 6.8, 5.5 Hz, 1H), 4.35 (d, J = 7.0 Hz, 2H), 2.61 (m, J = 7.0 Hz, 1H), 2.55 (m, J = 7.0 Hz, 1H), 2.30 (m, J = 7.0 Hz, 1H), 2.26 (m, J = 7.0 Hz, 1H), 1.82 (t, J = 7.0 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.5, 134.1, 134.1, 74.4, 54.1, 53.3, 47.3, 43.6, 34.9.[M + H]+
[M + H]+ Calcd for C9H11O2 151.0754[M + Na]+
[M + Na]+ Calcd for C9H10NaO2 173.0573[M − H]−
[M − H]− Calcd for C9H9O2 149.0608Elemental analysis
Anal. Calcd for C9H10O2: C, 71.98; H, 6.71.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- 4,7-Methanoisobenzofuran-1(3H)-one, 3A,4,7,7A-tetrahydro-
Work with 3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
Similar compounds
Carbic anhydride129-64-657 % similar
Himic anhydride2746-19-257 % similar
Nadic anhydride826-62-057 % similar
Dimethyl 5-norbornene-2,3-dicarboxylate5826-73-352 % similar
2-Methyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate36897-94-642 % similar
5-Norbornene-2-endo,3-exo-dicarboxylic acid1200-88-042 % similar
3a,4,7,7a-Tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione3647-74-342 % similar
5-Norbornene-2,3-dicarboxylic acid3813-52-342 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.