(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile

• ChemBase ID: 145133
• Molecular Formular: C8H9N
• Molecular Mass: 119.16376
• Monoisotopic Mass: 119.07349929
• SMILES: C1[C@@H]2CC([C@H]1C=C2)C#N
• Canonical SMILES: N#CC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8?/m1/s1
• InChIKey: BMAXQTDMWYDIJX-KVARREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
• Synonyms: 5-Norbornene-2-carbonitrile, mixture of isomers; 5-降冰片烯-2-甲腈，异构体混合物

Database IDs

• CAS Number: 95-11-4
• EC Number: 202-391-5
• MDL Number: MFCD00167563
• PubChem SID: 162239343; 24849045
• PubChem CID: 10855431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2519274
• LogD (pH = 7.4): 1.2519274
• Log P: 1.2519274
• Molar Refractivity: 36.6358 cm^3
• Polarizability: 13.608721 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-14 °C(lit.)
• Boiling Point: 82-86 °C/10 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• RTECS: RB7930000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H9N

DETAILS

Sigma Aldrich - 150576

Packaging
10, 50 g in glass bottle