2-bromocycloheptan-1-one

• ChemBase ID: 141557
• Molecular Formular: C7H11BrO
• Molecular Mass: 191.06564
• Monoisotopic Mass: 189.99932697
• SMILES: C1CCC(C(=O)CC1)Br
• Canonical SMILES: BrC1CCCCCC1=O
• InChI: InChI=1S/C7H11BrO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
• InChIKey: JFNPFFAEYZRVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocycloheptan-1-one
• IUPAC Traditional name: 2-bromocycloheptan-1-one
• Synonyms: 2-Bromocycloheptanone; 2-溴代环庚酮

Database IDs

• CAS Number: 766-65-4
• MDL Number: MFCD00015449
• Beilstein Number: 2040144
• PubChem SID: 162235791
• PubChem CID: 544279

CALCULATED PROPERTIES

• Acid pKa: 18.561321
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6017842
• LogD (pH = 7.4): 2.6017842
• Log P: 2.6017842
• Molar Refractivity: 40.3751 cm^3
• Polarizability: 15.751939 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 1.516

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34-37-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90% (GC)
• Empirical Formula (Hill Notation): C7H11BrO