1-bromo-3-ethyladamantane

• ChemBase ID: 82136
• Molecular Formular: C12H19Br
• Molecular Mass: 243.18326
• Monoisotopic Mass: 242.06701261
• SMILES: BrC12CC3CC(C1)CC(C3)(C2)CC
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3
• InChIKey: QUUCNKWMKRZRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-ethyladamantane
• IUPAC Traditional name: 1-bromo-3-ethyladamantane
• Synonyms: 1-Bromo-3-ethyladamantane 95+%; 1-BroMo-3-ethyladaMantane

Database IDs

• CAS Number: 878-61-5
• MDL Number: MFCD00274777
• PubChem SID: 162069255
• PubChem CID: 2735567

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8575323
• LogD (pH = 7.4): 3.8575323
• Log P: 3.8575323
• Molar Refractivity: 58.9887 cm^3
• Polarizability: 23.270105 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-24°C
• Boiling Point: 124-125°C/7mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%