1-bromo-3,5,7-trimethyladamantane

• ChemBase ID: 88900
• Molecular Formular: C13H21Br
• Molecular Mass: 257.20984
• Monoisotopic Mass: 256.08266267
• SMILES: BrC12CC3(CC(C1)(CC(C3)(C2)C)C)C
• Canonical SMILES: CC12CC3(C)CC(C1)(C)CC(C2)(C3)Br
• InChI: InChI=1S/C13H21Br/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9H2,1-3H3
• InChIKey: DUNJTZWVWZSEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5,7-trimethyladamantane
• IUPAC Traditional name: 1-bromo-3,5,7-trimethyladamantane
• Synonyms: 1-Bromo-3,5,7-trimethyltricyclo[3.3.1.1~3,7~]decane; 1-Bromo-3,5,7-trimethyladamantane

Database IDs

• CAS Number: 53398-55-3
• MDL Number: MFCD00154002
• PubChem SID: 162075797
• PubChem CID: 429253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0130577
• LogD (pH = 7.4): 4.0130577
• Log P: 4.0130577
• Molar Refractivity: 63.3379 cm^3
• Polarizability: 25.097782 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive