7-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 302502
• Molecular Formular: C12H5BrO3
• Molecular Mass: 277.0703
• Monoisotopic Mass: 275.94220602
• SMILES: c1cc2cc(cc3c2c(c1)C(=O)OC3=O)Br
• Canonical SMILES: Brc1cc2cccc3c2c(c1)C(=O)OC3=O
• InChI: InChI=1S/C12H5BrO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H
• InChIKey: LYXFXCSFCWZGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24050-49-5
• EC Number: 000-000-0
• MDL Number: MFCD00228162
• Beilstein Number: 180001

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: 24.351847 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-246°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%