4-bromononan-5-one

• ChemBase ID: 296844
• Molecular Formular: C9H17BrO
• Molecular Mass: 221.13468
• Monoisotopic Mass: 220.04627716
• SMILES: CCCCC(=O)C(CCC)Br
• Canonical SMILES: CCCCC(=O)C(CCC)Br
• InChI: InChI=1S/C9H17BrO/c1-3-5-7-9(11)8(10)6-4-2/h8H,3-7H2,1-2H3
• InChIKey: XNHZLGIYTMXPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromononan-5-one
• IUPAC Traditional name: 4-bromononan-5-one
• Synonyms: 4-Bromo-5-nonanone; 4-溴-5-壬酮

Database IDs

• CAS Number: 42330-11-0
• MDL Number: MFCD09757527
• PubChem SID: 180682375
• PubChem CID: 11964436

CALCULATED PROPERTIES

• Acid pKa: 18.60007
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9546473
• LogD (pH = 7.4): 3.9546473
• Log P: 3.9546473
• Molar Refractivity: 51.3793 cm^3
• Polarizability: 20.068325 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/1mm
• Flash Point: 92°C(198°F)
• Density: 1.174
• Refractive Index: 1.4600

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98%