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

• ChemBase ID: 51498
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C1(=O)c2c(CC1Br)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(C2=O)Br
• InChI: InChI=1S/C10H9BrO2/c1-13-7-2-3-8-6(4-7)5-9(11)10(8)12/h2-4,9H,5H2,1H3
• InChIKey: VDAOMAGKUNHGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-bromo-5-methoxy-2,3-dihydroinden-1-one
• Synonyms: 2-Bromo-5-methoxy-1-indanone

Database IDs

• CAS Number: 29278-11-3
• MDL Number: MFCD11219376
• PubChem SID: 162056261
• PubChem CID: 11770584

CALCULATED PROPERTIES

• Acid pKa: 15.464809
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3479059
• LogD (pH = 7.4): 2.3479059
• Log P: 2.3479059
• Molar Refractivity: 53.7156 cm^3
• Polarizability: 20.447975 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C; 106-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%