2-(adamantan-1-yl)acetyl chloride

• ChemBase ID: 56644
• Molecular Formular: C12H17ClO
• Molecular Mass: 212.71578
• Monoisotopic Mass: 212.09679284
• SMILES: C12(CC(=O)Cl)CC3CC(C2)CC(C1)C3
• Canonical SMILES: ClC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H17ClO/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
• InChIKey: HLQSEJBREPQBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)acetyl chloride
• IUPAC Traditional name: 2-(adamantan-1-yl)acetyl chloride
• Synonyms: 2-((3r,5r,7r)-adamantan-1-yl)acetyl chloride; 1-Adamantylacetyl chloride

Database IDs

• MDL Number: MFCD00277670
• PubChem SID: 162061407
• PubChem CID: 2771882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8457403
• LogD (pH = 7.4): 2.8457403
• Log P: 2.8457403
• Molar Refractivity: 56.796 cm^3
• Polarizability: 22.57994 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false