1-(bromomethyl)adamantane

• ChemBase ID: 34768
• Molecular Formular: C11H17Br
• Molecular Mass: 229.15668
• Monoisotopic Mass: 228.05136254
• SMILES: C12(CC3CC(C1)CC(C2)C3)CBr
• Canonical SMILES: BrCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H17Br/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
• InChIKey: RLRBYCAVZBQANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)adamantane
• IUPAC Traditional name: 1-(bromomethyl)adamantane
• Synonyms: 1-(Bromomethyl)adamantane; 1-(Bromomethyl)tricyclo[3.3.1.1~3,7~]decane; 1-(Bromomethyl)adamantane 95+%

Database IDs

• CAS Number: 14651-42-4
• MDL Number: MFCD00185303
• PubChem SID: 160998075
• PubChem CID: 1416304

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4473996
• LogD (pH = 7.4): 3.4473996
• Log P: 3.4473996
• Molar Refractivity: 54.4803 cm^3
• Polarizability: 21.441784 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C
• Hydrophobicity(logP): 4.354

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%