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

• ChemBase ID: 140731
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c1ccc2c(c1)CCC(C2=O)Br
• Canonical SMILES: BrC1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C10H9BrO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9H,5-6H2
• InChIKey: AYNCWMIFKFADCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13672-07-6
• EC Number: 237-154-5
• MDL Number: MFCD00089999
• PubChem SID: 162234971; 24884889
• PubChem CID: 101120

CALCULATED PROPERTIES

• Acid pKa: 15.924476
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.950146
• LogD (pH = 7.4): 2.950146
• Log P: 2.950146
• Molar Refractivity: 51.8534 cm^3
• Polarizability: 19.70165 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C
• Boiling Point: 64-67 °C/0.06 mmHg
• Hydrophobicity(logP): 2.498

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H9OBr

DETAILS

Sigma Aldrich - 667188

Packaging
1 g in glass bottle