1,3-dibromoadamantane

• ChemBase ID: 58503
• Molecular Formular: C10H14Br2
• Molecular Mass: 294.02616
• Monoisotopic Mass: 291.94622445
• SMILES: C1C2CC3(CC1CC(C3)(C2)Br)Br
• Canonical SMILES: BrC12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C10H14Br2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6H2
• InChIKey: HLWZKLMEOVIWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromoadamantane
• IUPAC Traditional name: 1,3-dibromoadamantane
• Synonyms: 1,3-Dibromoadamantane; 1,3-Dibromo-tricyclo[3.3.1.13,7]decane; 1,3-Dibromo-adamantane; NSC 102289

Database IDs

• CAS Number: 876-53-9
• MDL Number: MFCD00077218
• PubChem SID: 162063266
• PubChem CID: 265790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2650023
• LogD (pH = 7.4): 3.2650023
• Log P: 3.2650023
• Molar Refractivity: 57.5856 cm^3
• Polarizability: 22.556595 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 108 - 110°C; 108-110°C
• Hydrophobicity(logP): 3.928

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%