1-(chloromethyl)adamantane

• ChemBase ID: 234436
• Molecular Formular: C11H17Cl
• Molecular Mass: 184.70568
• Monoisotopic Mass: 184.10187822
• SMILES: C12(CC3CC(C2)CC(C1)C3)CCl
• Canonical SMILES: ClCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H17Cl/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2
• InChIKey: VZUOFLCVOCPUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)adamantane
• IUPAC Traditional name: 1-(chloromethyl)adamantane
• Synonyms: 1-(chloromethyl)adamantane

Database IDs

• CAS Number: 770-70-7
• MDL Number: MFCD05270855
• PubChem SID: 164290346
• PubChem CID: 2103969

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2619045
• LogD (pH = 7.4): 3.2619045
• Log P: 3.2619045
• Molar Refractivity: 51.4968 cm^3
• Polarizability: 20.616463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 4.214

Product Information

• Purity: 95%