4-tert-butylpyridine

• ChemBase ID: 111668
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CC(C)(C)c1ccncc1
• Canonical SMILES: CC(c1ccncc1)(C)C
• InChI: InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
• InChIKey: YSHMQTRICHYLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpyridine
• IUPAC Traditional name: 4-(tert-butyl)pyridine
• Synonyms: p-tert-BUTYL PYRIDINE; 4-tert-Butylpyridine; 4-(tert-Butyl)pyridine; 4-Tertbutylpyridine; 4-叔丁基吡啶

Database IDs

• CAS Number: 3978-81-2
• EC Number: 223-614-2
• MDL Number: MFCD00006435
• Beilstein Number: 107594
• PubChem SID: 162089631; 24848522; 24852349
• PubChem CID: 19878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0122848
• LogD (pH = 7.4): 2.2948952
• Log P: 2.3006296
• Molar Refractivity: 42.567 cm^3
• Polarizability: 16.745441 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196-197 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495; n20/D 1.495(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95+%; 96%
• Grade: purum
• Empirical Formula (Hill Notation): C9H13N

DETAILS

Sigma Aldrich - 142379

Packaging
100 g in poly bottle
25 g in glass bottle