2-bromo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 259605
• Molecular Formular: C12H13BrO
• Molecular Mass: 253.13502
• Monoisotopic Mass: 252.01497704
• SMILES: c1(cc2c(cc1)CCCC2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H13BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2
• InChIKey: WZNSNVNABYKOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
• Synonyms: 2-bromo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD06666940
• PubChem SID: 164315515
• PubChem CID: 7353991

CALCULATED PROPERTIES

• Acid pKa: 15.644202
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7059865
• LogD (pH = 7.4): 3.7059865
• Log P: 3.7059865
• Molar Refractivity: 61.6797 cm^3
• Polarizability: 23.197365 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%