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

• ChemBase ID: 6931
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c1cc2c(cc1Br)CCC2=O
• Canonical SMILES: Brc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• InChIKey: KSONICAHAPRCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-bromo-2,3-dihydroinden-1-one
• Synonyms: 5-Bromo-1-indanone; 5-Bromo-2,3-dihydro-1H-inden-1-one; 5-Bromoindan-1-one 98%; 5-Bromo-1-indanone; 5-bromoindan-1-one; 5-溴-1-茚酮; 5-溴-1-茚满酮

Database IDs

• CAS Number: 34598-49-7
• MDL Number: MFCD00082718
• Beilstein Number: 2357199
• PubChem SID: 24867121; 160970238
• PubChem CID: 520695

CALCULATED PROPERTIES

• Acid pKa: 16.060843
• 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: 17.972525 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 125-127°C; 125-129°C; 125-129°C; 126-129 °C(lit.)
• Hydrophobicity(logP): 2.655

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H7BrO

DETAILS

Sigma Aldrich - 433098

Application
Starter for indanone-based pharmaceuticals1,2
Packaging
1, 5 g in glass bottle