4-(tert-butoxy)benzonitrile

• ChemBase ID: 285736
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#Cc1ccc(OC(C)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
• InChIKey: WLWYCCYGVDZFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)benzonitrile
• IUPAC Traditional name: 4-(tert-butoxy)benzonitrile
• Synonyms: 4-(tert-butoxy)benzonitrile; 4-TERT-BUTOXYBENZONITRILE; 4-tert-Butoxybenzonitrile; 4-叔丁氧基苯甲腈

Database IDs

• CAS Number: 185259-36-3
• MDL Number: MFCD03425273
• Beilstein Number: 3237723
• PubChem SID: 180671267
• PubChem CID: 7021978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7256303
• LogD (pH = 7.4): 2.7256303
• Log P: 2.7256303
• Molar Refractivity: 52.0484 cm^3
• Polarizability: 20.20457 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C/0.8mm
• Refractive Index: 1.5210
• Hydrophobicity(logP): 3.056

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280H

Product Information

• Purity: 95%; 96%; 98%