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

• ChemBase ID: 68157
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1(=O)CCCc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C10H9BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
• InChIKey: OSDHOOBPMBLALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-Bromotetral-1-one; 6-Bromo-3,4-dihydro-2H-naphthalen-1-one; 6-Bromo-1-tetralone; 6-Bromo-3,4-dihydronaphthalen-1(2H)-one; 6-溴-1-四氢萘酮

Database IDs

• CAS Number: 66361-67-9
• MDL Number: MFCD04114378
• PubChem SID: 162033889
• PubChem CID: 10105069

CALCULATED PROPERTIES

• Acid pKa: 16.65595
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0498774
• LogD (pH = 7.4): 3.0498774
• Log P: 3.0498774
• Molar Refractivity: 51.9495 cm^3
• Polarizability: 19.78845 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%