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

• ChemBase ID: 66775
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C1C(=O)CCc2cc(ccc12)Br
• Canonical SMILES: O=C1CCc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C10H9BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2
• InChIKey: BYHKDUFPSJWJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 6-Bromo-2-tetralone; 6-Bromo-3,4-dihydronaphthalen-2(1H)-one; 6-bromo-1,2,3,4-tetrahydronaphthalen-2-one; 6-Bromo-2-tetralone; 6-Bromo-3,4-dihydro-2(1H)-naphthalenone; 6-溴-2-四氢萘酮; 6-溴-3,4-二氢-2(1H)-萘酮

Database IDs

• CAS Number: 4133-35-1
• MDL Number: MFCD00239388
• PubChem SID: 24883064; 162032511
• PubChem CID: 2733553

CALCULATED PROPERTIES

• Acid pKa: 15.273902
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.015035
• LogD (pH = 7.4): 3.015035
• Log P: 3.015035
• Molar Refractivity: 51.8044 cm^3
• Polarizability: 19.80568 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-76°C
• Hydrophobicity(logP): 2.458

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 639885

Packaging
1, 5 g in glass bottle