4-(pyridin-4-yl)pyridine hydrate

• ChemBase ID: 91408
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1ccc(cc1)c1ccncc1.O
• Canonical SMILES: n1ccc(cc1)c1ccncc1.O
• InChI: InChI=1S/C10H8N2.H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h1-8H;1H2
• InChIKey: JJRKHJXMBCYHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)pyridine hydrate
• IUPAC Traditional name: bipyridine hydrate
• Synonyms: 4,4′-Bipyridine; 4,4′-Dipyridyl hydrate; 4,4'-Dipyridyl hydrate; γ,γ'-DIPYRIDYL HYDRATE; 4,4′-联吡啶 水合物

Database IDs

• CAS Number: 123333-55-1; 552-26-4
• EC Number: 209-036-3
• MDL Number: MFCD00149416
• PubChem SID: 162078107; 24850627
• PubChem CID: 16211397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0022879
• LogD (pH = 7.4): 1.1823698
• Log P: 1.1851263
• Molar Refractivity: 46.8804 cm^3
• Polarizability: 19.566391 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)
• Boiling Point: 304.8 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8N2 · xH2O

DETAILS

MP Biomedicals - 05205278

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 177296

Packaging
25 g in glass bottle