5-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 71223
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1(=O)CCCc2c(c(ccc12)OC)Br
• Canonical SMILES: COc1ccc2c(c1Br)CCCC2=O
• InChI: InChI=1S/C11H11BrO2/c1-14-10-6-5-7-8(11(10)12)3-2-4-9(7)13/h5-6H,2-4H2,1H3
• InChIKey: ROPXFOQFXJIBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Bromo-6-methoxy-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 26231-23-2
• PubChem SID: 162036818
• PubChem CID: 4304231

CALCULATED PROPERTIES

• Acid pKa: 16.7512
• 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: 22.355103 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false