3-(6-formylpyridin-2-yl)benzonitrile

• ChemBase ID: 152855
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: c1cc(cc(c1)c1cccc(n1)C=O)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1cccc(n1)C=O
• InChI: InChI=1S/C13H8N2O/c14-8-10-3-1-4-11(7-10)13-6-2-5-12(9-16)15-13/h1-7,9H
• InChIKey: SBBBRGAVNLQEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-formylpyridin-2-yl)benzonitrile
• IUPAC Traditional name: 3-(6-formylpyridin-2-yl)benzonitrile
• Synonyms: 3-(6-Formylpyridin-2-yl)benzonitrile; 3-(6-FORMYLPYRIDIN-2-YL)BENZONITRILE; 3-(6-甲酰基吡啶-2-基)苯甲腈

Database IDs

• CAS Number: 834884-80-9
• MDL Number: MFCD06410033
• PubChem SID: 162246998; 24883776
• PubChem CID: 1519480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0309424
• LogD (pH = 7.4): 3.03178
• Log P: 3.0317907
• Molar Refractivity: 60.5857 cm^3
• Polarizability: 24.142088 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-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%; 98%
• Empirical Formula (Hill Notation): C13H8N2O

DETAILS

Sigma Aldrich - 650781

Packaging
1, 5 g in glass bottle