4-phenylpyridine-2-carbonitrile

• ChemBase ID: 140598
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: c1ccc(cc1)c1ccnc(c1)C#N
• Canonical SMILES: N#Cc1nccc(c1)c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-9-12-8-11(6-7-14-12)10-4-2-1-3-5-10/h1-8H
• InChIKey: TXLINXBIWJYFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyridine-2-carbonitrile
• IUPAC Traditional name: 4-phenylpyridine-2-carbonitrile
• Synonyms: 2-Cyano-4-phenylpyridine; 4-Phenylpyridine-2-carbonitrile; 2-氰基-4-苯基吡啶; 4-苯基吡啶-2-腈

Database IDs

• CAS Number: 18714-16-4
• MDL Number: MFCD07437901
• PubChem SID: 162234841
• PubChem CID: 87758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6447308
• LogD (pH = 7.4): 2.644745
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.30778 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H8N2

DETAILS

Sigma Aldrich - 686735

Packaging
5 g in glass bottle