3-bromoheptan-4-one

• ChemBase ID: 296830
• Molecular Formular: C7H13BrO
• Molecular Mass: 193.08152
• Monoisotopic Mass: 192.01497704
• SMILES: CCCC(=O)C(CC)Br
• Canonical SMILES: CCCC(=O)C(CC)Br
• InChI: InChI=1S/C7H13BrO/c1-3-5-7(9)6(8)4-2/h6H,3-5H2,1-2H3
• InChIKey: SFKVBRLKXVRUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoheptan-4-one
• IUPAC Traditional name: 3-bromoheptan-4-one
• Synonyms: 3-Bromo-4-heptanone; 3-溴-4-庚酮

Database IDs

• CAS Number: 42330-10-9
• MDL Number: MFCD09757526
• PubChem SID: 180682361
• PubChem CID: 11469593

CALCULATED PROPERTIES

• Acid pKa: 18.75122
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06551
• LogD (pH = 7.4): 3.06551
• Log P: 3.06551
• Molar Refractivity: 42.1773 cm^3
• Polarizability: 16.443336 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39°C/1mm
• Flash Point: 75°C(167°F)
• Density: 1.248
• Refractive Index: 1.4580

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%