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

• ChemBase ID: 63473
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c12c(C(=O)CC1)cccc2Br
• Canonical SMILES: O=C1CCc2c1cccc2Br
• InChI: InChI=1S/C9H7BrO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2
• InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-bromo-2,3-dihydroinden-1-one
• Synonyms: 4-Bromo-1-indanone; 4-Bromo-1-indanone; 4-Bromo-2,3-dihydro-1H-inden-1-one; 4-Bromoindan-1-one; 4-Bromo-indan-1-one; 4-bromo-2,3-dihydro-1H-inden-1-one; 4-溴-1-茚满酮

Database IDs

• CAS Number: 15115-60-3
• MDL Number: MFCD01719772
• PubChem SID: 162029212; 24883333
• PubChem CID: 98713

CALCULATED PROPERTIES

• Acid pKa: 15.762439
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6053085
• LogD (pH = 7.4): 2.6053085
• Log P: 2.6053085
• Molar Refractivity: 47.3485 cm^3
• Polarizability: 17.973402 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 99°C; 95-99 °C(lit.); 95-99°C; 95-99°C
• Hydrophobicity(logP): 2.655

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: NK7536100
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7BrO

DETAILS

Sigma Aldrich - 644366

Packaging
1, 5 g in glass bottle