1-bromo-3,5-dimethyladamantane

• ChemBase ID: 58476
• Molecular Formular: C12H19Br
• Molecular Mass: 243.18326
• Monoisotopic Mass: 242.06701261
• SMILES: C1C2(CC3(CC1(CC(C3)C2)C)Br)C
• Canonical SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)Br
• InChI: InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
• InChIKey: QUCXLVDIVQWYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-dimethyladamantane
• IUPAC Traditional name: 1-bromo-3,5-dimethyladamantane
• Synonyms: 1-Bromo-3,5-dimethyladamantane; 1-Bromo-3,5-dimethyl-tricyclo[3.3.1.13,7]decane; 1-Bromo-3,5-dimethyladamantane; 3,5-Dimethyl-1-bromoadamantane; NSC 102293

Database IDs

• CAS Number: 941-37-7
• MDL Number: MFCD00077197
• PubChem SID: 162063239
• PubChem CID: 98317

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7130108
• LogD (pH = 7.4): 3.7130108
• Log P: 3.7130108
• Molar Refractivity: 58.8628 cm^3
• Polarizability: 23.27011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Oil
• Hydrophobicity(logP): 4.993

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%