1-chloroadamantane

• ChemBase ID: 81880
• Molecular Formular: C10H15Cl
• Molecular Mass: 170.6791
• Monoisotopic Mass: 170.08622816
• SMILES: ClC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: ClC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C10H15Cl/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
• InChIKey: OZNXTQSXSHODFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroadamantane
• IUPAC Traditional name: 1-chloroadamantane
• Synonyms: 1-chloroadamantane; 1-Adamantyl chloride; 1-Chloroadamantane; (3s,5s,7s)-1-chloroadamantane; 1-氯金刚烷

Database IDs

• CAS Number: 935-56-8
• EC Number: 213-305-0
• MDL Number: MFCD00075627
• PubChem SID: 162068999
• PubChem CID: 64154

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.927421
• LogD (pH = 7.4): 2.927421
• Log P: 2.927421
• Molar Refractivity: 46.9291 cm^3
• Polarizability: 18.777433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 165°C; 165-166°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%