adamantane-1-carbonitrile

• ChemBase ID: 59351
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C1C2CC3(CC1CC(C2)C3)C#N
• Canonical SMILES: N#CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C11H15N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
• InChIKey: FQFZASRJFRAEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-carbonitrile
• IUPAC Traditional name: adamantane-1-carbonitrile
• Synonyms: Tricyclo[3.3.1.1~3,7~]decane-1-carbonitrile; Adamantane-1-carbonitrile; Adamantane-1-carbonitrile; 金刚烷-1-甲腈

Database IDs

• CAS Number: 23074-42-2
• EC Number: 245-413-9
• MDL Number: MFCD00074731
• PubChem SID: 162064114
• PubChem CID: 90878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.437725
• LogD (pH = 7.4): 2.437725
• Log P: 2.437725
• Molar Refractivity: 47.3676 cm^3
• Polarizability: 18.646568 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C; 193-196°C
• Partition Coefficient: 2.023

Safety Information

• Storage Warning: Harmful/Toxic; IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; TECH