3,5-di-tert-butyl-4-hydroxybenzonitrile

• ChemBase ID: 79472
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N#Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: N#Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3
• InChIKey: AKXIIOLURNATOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-4-hydroxybenzonitrile
• IUPAC Traditional name: 3,5-di-tert-butyl-4-hydroxybenzonitrile
• Synonyms: 3,5-di(tert-butyl)-4-hydroxybenzonitrile; 2,6-Bis(tert-butyl)-4-cyanophenol; 3,5-Bis(tert-butyl)-4-hydroxybenzonitrile; 3,5-Di-tert-butyl-4-hydroxybenzonitrile; 3,5-二叔丁基-4-羟基苯甲腈

Database IDs

• CAS Number: 1988-88-1
• MDL Number: MFCD00156137
• PubChem SID: 162044235
• PubChem CID: 137274

CALCULATED PROPERTIES

• Acid pKa: 9.087129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6157775
• LogD (pH = 7.4): 4.6071067
• Log P: 4.615889
• Molar Refractivity: 71.0923 cm^3
• Polarizability: 27.35119 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C; 141-143°C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%