10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 45012
• Molecular Formular: C12H5BrO3
• Molecular Mass: 277.0703
• Monoisotopic Mass: 275.94220602
• SMILES: c12ccc(c3cccc(c13)C(=O)OC2=O)Br
• Canonical SMILES: O=C1OC(=O)c2c3c1cccc3c(cc2)Br
• InChI: InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
• InChIKey: DTUOTSLAFJCQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 10-bromo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-bromo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 10-bromo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-bromo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 4-Bromo-1,8-naphthalic anhydride; 6-Bromo-1H,3H-benzo[de]isochromene-1,3-dione; 6-Bromo-1,3-dioxo-1H,3H-benzo[de]isochromene; 10-bromo-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 4-Bromo-1,8-naphthalic anhydride; 4-溴-1,8-萘二甲酸酐

Database IDs

• CAS Number: 81-86-7; 21563-29-1
• EC Number: 201-382-3
• MDL Number: MFCD00006927
• PubChem SID: 24859432; 162049775
• PubChem CID: 66493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.180813
• LogD (pH = 7.4): 3.180813
• Log P: 3.180813
• Molar Refractivity: 61.438 cm^3
• Polarizability: 24.355145 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219 °C(lit.); 217-219°C
• Hydrophobicity(logP): 3.692

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H5BrO3

DETAILS

Sigma Aldrich - 324248

Packaging
5 g in glass bottle