2-bromo-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 92337
• Molecular Formular: C9H5BrO2
• Molecular Mass: 225.0388
• Monoisotopic Mass: 223.9472914
• SMILES: O=C1C(C(=O)c2c1cccc2)Br
• Canonical SMILES: BrC1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C9H5BrO2/c10-7-8(11)5-3-1-2-4-6(5)9(7)12/h1-4,7H
• InChIKey: DJSJIJDUPBUBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-bromo-2H-indene-1,3-dione
• Synonyms: 2-Bromo-1,3-indandione; 2-Bromo-1H-indene-1,3(2H)-dione; 2-Bromoindane-1,3-dione; 2-溴-1,3-茚满二酮

Database IDs

• CAS Number: 7319-63-3
• MDL Number: MFCD00171530
• Beilstein Number: 2252160
• PubChem SID: 162079035; 24850457
• PubChem CID: 253820

CALCULATED PROPERTIES

• Acid pKa: 5.276725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.602791
• LogD (pH = 7.4): -0.051657695
• Log P: 2.0290437
• Molar Refractivity: 47.9367 cm^3
• Polarizability: 18.04942 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C; 118-120°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥90.0% (AT)
• Grade: technical
• Empirical Formula (Hill Notation): C9H5BrO2

DETAILS

Sigma Aldrich - 17358

Packaging
1 g in poly tube
5 g in poly bottle