1-bromohexadecan-2-one

• ChemBase ID: 296548
• Molecular Formular: C16H31BrO
• Molecular Mass: 319.32074
• Monoisotopic Mass: 318.15582761
• SMILES: CCCCCCCCCCCCCCC(=O)CBr
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)CBr
• InChI: InChI=1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h2-15H2,1H3
• InChIKey: ICZYLTOWIBJLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromohexadecan-2-one
• IUPAC Traditional name: 1-bromohexadecan-2-one
• Synonyms: 1-Bromo-2-hexadecanone; 1-溴-2-六癸酮

Database IDs

• CAS Number: 21436-52-2
• MDL Number: MFCD07777089
• PubChem SID: 180682079
• PubChem CID: 14843414

CALCULATED PROPERTIES

• Acid pKa: 17.659388
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8644786
• LogD (pH = 7.4): 6.8644786
• Log P: 6.8644786
• Molar Refractivity: 83.7704 cm^3
• Polarizability: 32.856358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-59°C

Safety Information

• 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: 97%