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

• ChemBase ID: 71037
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: c12c(c(ccc2CCCC1=O)OC)Br
• Canonical SMILES: COc1ccc2c(c1Br)C(=O)CCC2
• InChI: InChI=1S/C11H11BrO2/c1-14-9-6-5-7-3-2-4-8(13)10(7)11(9)12/h5-6H,2-4H2,1H3
• InChIKey: LKQNUNKQQFTEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 8-bromo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 8-Bromo-7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-one; 8-bromo-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• CAS Number: 61362-78-5
• MDL Number: MFCD18208498
• PubChem SID: 162036743
• PubChem CID: 13777917

CALCULATED PROPERTIES

• Acid pKa: 16.14439
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.892206
• LogD (pH = 7.4): 2.892206
• Log P: 2.892206
• Molar Refractivity: 58.4127 cm^3
• Polarizability: 22.357615 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%