4-(benzyloxy)benzonitrile

• ChemBase ID: 9913
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1cc(ccc1OCc1ccccc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H11NO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2
• InChIKey: UDAOJHAASAWVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzonitrile
• IUPAC Traditional name: 4-(benzyloxy)benzonitrile
• Synonyms: 4-Benzyloxybenzonitrile; 4-Benzyloxybenzonitrile; 4-(benzyloxy)benzonitrile; 4-苯甲氧基苯甲腈

Database IDs

• CAS Number: 52805-36-4
• MDL Number: MFCD00079701
• Beilstein Number: 2372698
• PubChem SID: 160973220
• PubChem CID: 561371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.396144
• LogD (pH = 7.4): 3.396144
• Log P: 3.396144
• Molar Refractivity: 62.8554 cm^3
• Polarizability: 24.28845 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98°C; 97-98°C
• Boiling Point: 173-175°C/0.1mm; 173-175°C/0.1mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 97%; 98%; 99%