2-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 162945
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: c1c(ccc2c1C(=O)C(CC2)Br)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)C(CC2)Br
• InChI: InChI=1S/C11H11BrO2/c1-14-8-4-2-7-3-5-10(12)11(13)9(7)6-8/h2,4,6,10H,3,5H2,1H3
• InChIKey: WHEBCCJXJLNMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-bromo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 2-Bromo-3,4-dihydro-7-methoxy-1(2H)-naphthalenone; 2-Bromo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one; 2-Bromo-7-methoxy-α-tetralone; NSC 218454; 2-Bromo-7-methoxy-1-tetralone

Database IDs

• CAS Number: 85928-57-0
• PubChem SID: 162257080
• PubChem CID: 311906

CALCULATED PROPERTIES

• Acid pKa: 15.779903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7924745
• LogD (pH = 7.4): 2.7924745
• Log P: 2.7924745
• Molar Refractivity: 58.3166 cm^3
• Polarizability: 22.2612 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Yellow Solid