(1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase ID: 145201
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: C1C[C@H]2C[C@@H]1CC2C#N
• Canonical SMILES: N#CC1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7+,8?/m1/s1
• InChIKey: GAHKEUUHTHVKEA-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC Traditional name: (1S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
• Synonyms: 2-Norbornanecarbonitrile, mixture of endo and exo; 2-降莰烷甲腈，内型和外型混合物

Database IDs

• CAS Number: 2234-26-6
• EC Number: 218-782-9
• MDL Number: MFCD00167577
• PubChem SID: 162239411; 24897629
• PubChem CID: 11018150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.613849
• LogD (pH = 7.4): 1.613849
• Log P: 1.613849
• Molar Refractivity: 35.5192 cm^3
• Polarizability: 13.848088 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 73-75 °C/10 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C

Safety Information

• RTECS: RB6960000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H11N

DETAILS

Sigma Aldrich - N32059

Packaging
10 g in glass bottle