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

• ChemBase ID: 67582
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: C1(=O)CCc2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H7BrO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: SEQHEDQNODAFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-bromo-2,3-dihydroinden-1-one
• Synonyms: 6-Bromo-1-indanone; 6-Bromo-2,3-dihydro-1H-inden-1-one; 6-Bromo-1-indanone; 6-溴茚酮; 6-溴-1-茚满酮

Database IDs

• CAS Number: 14548-39-1
• MDL Number: MFCD02179286
• PubChem SID: 24881672; 162033317
• PubChem CID: 139778

CALCULATED PROPERTIES

• Acid pKa: 16.055801
• 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: 17.9727 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110°C; 111-115 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 597147

Packaging
1, 5 g in glass bottle