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

• ChemBase ID: 22438
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c12C(=O)CCCc1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H9BrO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
• InChIKey: YGVDCGFUUUJCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Bromo-1-tetralone; 7-bromo-3,4-dihydro-1(2H)-naphthalenone; 7-Bromo-3,4-dihydronaphthalen-1(2H)-one; 7-Bromo-1-tetralone; 7-bromo-1,2,3,4-tetrahydronaphthalen-1-one; 7-bromo-3,4-dihydronaphthalen-1(2H)-one; 7-Bromo-1-tetralone; 7-Bromo-3,4-dihydronapthalen-1(2H)-one; 7-溴-1-四氢萘酮; 7-溴-3,4-二氢萘-1(2H)-酮; 7-溴-α-四氢萘酮

Database IDs

• CAS Number: 32281-97-3
• MDL Number: MFCD02179287
• PubChem SID: 160985745
• PubChem CID: 252731

CALCULATED PROPERTIES

• Acid pKa: 16.5775
• 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: 19.788626 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C; 73-77°C; 73-77°C; 75-80 °C; 75-80°C
• Hydrophobicity(logP): 3.064

Safety Information

• Storage Warning: Harmful/Light Sensitive/Air Sensitive/Moisture/Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9BrO

DETAILS

Sigma Aldrich - 708453

Packaging
1, 10 g in glass bottle