2-bromo-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 80780
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: O=C1c2c(cccc2)CC1Br
• Canonical SMILES: O=C1C(Br)Cc2c1cccc2
• InChI: InChI=1S/C9H7BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8H,5H2
• InChIKey: UXVCSPSWUNMPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-bromo-2,3-dihydroinden-1-one
• Synonyms: 2-Bromo-1-indanone; 2-Bromoindan-1-one; 2-溴-1-茚满酮

Database IDs

• CAS Number: 1775-27-5
• MDL Number: MFCD00041030
• Beilstein Number: 637789
• PubChem SID: 162067900; 24870075
• PubChem CID: 137203

CALCULATED PROPERTIES

• Acid pKa: 15.421127
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.505577
• LogD (pH = 7.4): 2.505577
• Log P: 2.505577
• Molar Refractivity: 47.2524 cm^3
• Polarizability: 17.886724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-38 °C(lit.); 37-39°C
• Boiling Point: 110-112 °C/0.4 mmHg(lit.); 110-112°C/0.4mm
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-27-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 90%; tech. 85%
• Empirical Formula (Hill Notation): C9H7BrO

DETAILS

Sigma Aldrich - 463507

Packaging
5, 25 g in glass bottle