4-(tert-butoxy)phenol

• ChemBase ID: 10305
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1c(ccc(c1)O)OC(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C10H14O2/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7,11H,1-3H3
• InChIKey: CIICLJLSRUHUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)phenol
• IUPAC Traditional name: 4-(tert-butoxy)phenol
• Synonyms: 4-tert-Butoxyphenol; Hydroquinone mono-tert-butyl ether; 4-(tert-Butoxy)phenol; 4-(tert-Butoxy)phenol; 4-(叔丁氧基)苯酚

Database IDs

• CAS Number: 2460-87-9
• MDL Number: MFCD02183556
• PubChem SID: 160973612
• PubChem CID: 2773621

CALCULATED PROPERTIES

• Acid pKa: 9.9117775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.565952
• LogD (pH = 7.4): 2.5646415
• Log P: 2.565969
• Molar Refractivity: 48.3077 cm^3
• Polarizability: 18.972652 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 157-159°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%