3,5-dimethyladamantane-1-carbonyl chloride

• ChemBase ID: 56295
• Molecular Formular: C13H19ClO
• Molecular Mass: 226.74236
• Monoisotopic Mass: 226.11244291
• SMILES: C12(C(=O)Cl)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: ClC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H19ClO/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3
• InChIKey: RZEJREVONLVTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyladamantane-1-carbonyl chloride
• IUPAC Traditional name: 3,5-dimethyladamantane-1-carbonyl chloride
• Synonyms: 3,5-Dimethyladamantane-1-carbonyl chloride

Database IDs

• MDL Number: MFCD12197768
• PubChem SID: 162061058
• PubChem CID: 13050220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5132003
• LogD (pH = 7.4): 3.5132003
• Log P: 3.5132003
• Molar Refractivity: 61.197 cm^3
• Polarizability: 24.41817 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false