1-bromo-3-(1-bromoethyl)adamantane

• ChemBase ID: 58414
• Molecular Formular: C12H18Br2
• Molecular Mass: 322.07932
• Monoisotopic Mass: 319.97752458
• SMILES: C1C2CC3(CC1(CC(C2)C3)Br)C(Br)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)Br)Br
• InChI: InChI=1S/C12H18Br2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10H,2-7H2,1H3
• InChIKey: JYOVSTJYLZJQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(1-bromoethyl)adamantane
• IUPAC Traditional name: 1-bromo-3-(1-bromoethyl)adamantane
• Synonyms: 1-Bromo-3-(1-bromoethyl)adamantane

Database IDs

• MDL Number: MFCD00153997
• PubChem SID: 162063177
• PubChem CID: 3301100

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.088855
• LogD (pH = 7.4): 4.088855
• Log P: 4.088855
• Molar Refractivity: 66.6157 cm^3
• Polarizability: 26.145735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false