8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde

• ChemBase ID: 59439
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: o1c2c(c3c1cccc3)cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C13H8O2/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H
• InChIKey: GQYTWBPRZFRASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde
• Synonyms: Dibenzo[b,d]furan-4-carbaldehyde; Dibenzofuran-4-carboxaldehyde; 二苯并呋喃-4-羧醛

Database IDs

• CAS Number: 96706-46-6
• MDL Number: MFCD03306027
• PubChem SID: 162064202; 24880057
• PubChem CID: 126043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8637495
• LogD (pH = 7.4): 2.8637495
• Log P: 2.8637495
• Molar Refractivity: 57.8108 cm^3
• Polarizability: 24.22584 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °F(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8O2

DETAILS

Sigma Aldrich - 562858

Packaging
1 g in glass bottle