2-bromocyclohexan-1-one

• ChemBase ID: 141558
• Molecular Formular: C6H9BrO
• Molecular Mass: 177.03906
• Monoisotopic Mass: 175.98367691
• SMILES: C1CCC(=O)C(C1)Br
• Canonical SMILES: BrC1CCCCC1=O
• InChI: InChI=1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
• InChIKey: KDXYEWRAWRZXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocyclohexan-1-one
• IUPAC Traditional name: 2-bromocyclohexan-1-one
• Synonyms: 2-Bromocyclohexanone; 2-溴环己酮

Database IDs

• CAS Number: 822-85-5
• MDL Number: MFCD09033417
• Beilstein Number: 1071730
• PubChem SID: 162235792
• PubChem CID: 11789758

CALCULATED PROPERTIES

• Acid pKa: 18.555317
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1572154
• LogD (pH = 7.4): 2.1572154
• Log P: 2.1572154
• Molar Refractivity: 35.7741 cm^3
• Polarizability: 13.954551 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.512

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (GC)
• Empirical Formula (Hill Notation): C6H9BrO

DETAILS

Sigma Aldrich - 690422

Packaging
1 g in glass bottle