1-(2-bromoethyl)adamantane

• ChemBase ID: 60129
• Molecular Formular: C12H19Br
• Molecular Mass: 243.18326
• Monoisotopic Mass: 242.06701261
• SMILES: C1C2CC3(CC1CC(C2)C3)CCBr
• Canonical SMILES: BrCCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
• InChIKey: OVKAIZXCUJMFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)adamantane
• IUPAC Traditional name: 1-(2-bromoethyl)adamantane
• Synonyms: 1-(2-Bromoethyl)adamantane; 1-(2-Bromo-ethyl)-adamantane

Database IDs

• CAS Number: 773-37-5
• MDL Number: MFCD00153991
• PubChem SID: 162025870
• PubChem CID: 1416305

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7360609
• LogD (pH = 7.4): 3.7360609
• Log P: 3.7360609
• Molar Refractivity: 59.2353 cm^3
• Polarizability: 23.26652 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Partition Coefficient: 4.122
• Hydrophobicity(logP): 4.883

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%