(3R,5S,7s)-adamantane-1-carbonitrile

• ChemBase ID: 147727
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C#N
• Canonical SMILES: N#C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](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/t8-,9+,10-,11-
• InChIKey: FQFZASRJFRAEIH-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantane-1-carbonitrile
• IUPAC Traditional name: (3R,5S,7s)-adamantane-1-carbonitrile
• Synonyms: 1-Cyanoadamantane; 1-Adamantanecarbonitrile; 1-氰基金刚烷; 1-金刚烷甲腈

Database IDs

• CAS Number: 23074-42-2
• EC Number: 245-413-9
• MDL Number: MFCD00074731
• PubChem SID: 162241911; 24848231
• 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(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15N

DETAILS

Sigma Aldrich - 138053

Packaging
5 g in glass bottle