2-(tert-butoxy)-6-chloropyridine

• ChemBase ID: 140547
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: CC(C)(C)Oc1cccc(n1)Cl
• Canonical SMILES: CC(Oc1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C9H12ClNO/c1-9(2,3)12-8-6-4-5-7(10)11-8/h4-6H,1-3H3
• InChIKey: PLDRTFJRLUKTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-6-chloropyridine
• IUPAC Traditional name: 2-(tert-butoxy)-6-chloropyridine
• Synonyms: 2-tert-Butoxy-6-chloropyridine; 2-叔丁氧基-6-氯吡啶

Database IDs

• CAS Number: 547740-43-2
• MDL Number: MFCD08705263
• PubChem SID: 24885326; 162234791
• PubChem CID: 11984350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0705411
• LogD (pH = 7.4): 3.0705411
• Log P: 3.0705411
• Molar Refractivity: 50.3495 cm^3
• Polarizability: 19.41244 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 172.4 °F; 78 °C
• Density: 1.076 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12ClNO

DETAILS

Sigma Aldrich - 676721

Packaging
10 g in glass bottle