adamantane-1-carbonyl chloride

• ChemBase ID: 121753
• Molecular Formular: C11H15ClO
• Molecular Mass: 198.6892
• Monoisotopic Mass: 198.08114278
• SMILES: C12(C(=O)Cl)CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
• InChIKey: MIBQYWIOHFTKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-carbonyl chloride
• IUPAC Traditional name: adamantane-1-carbonyl chloride
• Synonyms: (3r,5r,7r)-adamantane-1-carbonyl chloride; Adamantane-1-carbonyl chloride; 金刚烷-1-甲酰氯

Database IDs

• CAS Number: 2094-72-6
• EC Number: 218-252-7
• MDL Number: MFCD00074724
• Beilstein Number: 389960
• PubChem SID: 162216106
• PubChem CID: 98915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.913106
• LogD (pH = 7.4): 2.913106
• Log P: 2.913106
• Molar Refractivity: 52.2468 cm^3
• Polarizability: 20.744286 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53°C
• Boiling Point: 135-136°C/10mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• Has been used to protect the primary hydroxyl group of nucleosides. Cleavage is by dilute aqueous hydroxide: J. Med. Chem., 10, 189 (1967).