1-bromoazepan-2-one

• ChemBase ID: 301841
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: C1CCC(=O)N(CC1)Br
• Canonical SMILES: BrN1CCCCCC1=O
• InChI: InChI=1S/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
• InChIKey: GJNCXCPHNRATIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoazepan-2-one
• IUPAC Traditional name: 1-bromoazepan-2-one
• Synonyms: 1-Bromohexahydro-2H-azepine-2-one; N-Bromo-6-hexanolactone; N-Bromo-epsilon-caprolactam; N-溴己内酰胺

Database IDs

• CAS Number: 2439-83-0
• EC Number: 219-466-3
• MDL Number: MFCD00003261
• Beilstein Number: 1524605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2217954
• LogD (pH = 7.4): 1.2217954
• Log P: 1.2217954
• Molar Refractivity: 39.3951 cm^3
• Polarizability: 15.174005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Effects allylic bromination without the need for free-radical initiation: J. Org. Chem.,25, 263 (1960).