2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetonitrile

• ChemBase ID: 79469
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: N#CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: N#CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3
• InChIKey: BEQZSRGZHCDMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetonitrile
• Synonyms: 2-[3,5-Di-(tert-butyl)-4-hydroxyphenyl]acetonitrile; 2-[3,5-di(tert-butyl)-4-hydroxyphenyl]acetonitrile; 3,5-Di-tert-butyl-4-hydroxybenzyl cyanide; 3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile; 3,5-二叔丁基-4-羟基苯乙腈

Database IDs

• CAS Number: 1611-07-0
• MDL Number: MFCD00156139
• PubChem SID: 162044232
• PubChem CID: 615568

CALCULATED PROPERTIES

• Acid pKa: 10.740933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4554877
• LogD (pH = 7.4): 4.455293
• Log P: 4.45549
• Molar Refractivity: 75.6576 cm^3
• Polarizability: 29.042665 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%