N-(pyridin-2-ylmethylidene)aniline

• ChemBase ID: 141449
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: c1ccc(cc1)/N=C/c1ccccn1
• Canonical SMILES: c1ccc(cc1)/N=C/c1ccccn1
• InChI: InChI=1S/C12H10N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-10H
• InChIKey: CSGRSRYPHUABSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethylidene)aniline
• IUPAC Traditional name: N-(pyridin-2-ylmethylidene)aniline
• Synonyms: (E)-N-((Pyridin-2-yl)methylene)benzenamine; trans-N-(2-Pyridylmethylene)aniline; (E)-N-((吡啶-2-基)亚甲基)苯胺; 反式-N-(2-吡啶基亚甲基)苯胺

Database IDs

• CAS Number: 40468-86-8
• MDL Number: MFCD00999432
• PubChem SID: 162235683
• PubChem CID: 499408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3019211
• LogD (pH = 7.4): 3.3043463
• Log P: 3.3043773
• Molar Refractivity: 58.8455 cm^3
• Polarizability: 21.600924 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C
• Boiling Point: 97-101/0.1 mmHg
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10N2

DETAILS

Sigma Aldrich - 695939

Packaging
1, 5 g in glass bottle