4-(1,3-dioxolan-2-yl)benzonitrile

• ChemBase ID: 82362
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#Cc1ccc(cc1)C1OCCO1
• Canonical SMILES: N#Cc1ccc(cc1)C1OCCO1
• InChI: InChI=1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2
• InChIKey: AQXQCWAXQJVTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)benzonitrile
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)benzonitrile
• Synonyms: 4-(1,3-Dioxolan-2-yl)benzonitrile; 4-(1,3-Dioxolan-2-yl)benzonitrile

Database IDs

• CAS Number: 66739-89-7
• MDL Number: MFCD00052570
• PubChem SID: 162069481
• PubChem CID: 2778428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8124963
• LogD (pH = 7.4): 1.8124963
• Log P: 1.8124963
• Molar Refractivity: 47.1588 cm^3
• Polarizability: 18.33176 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 0.893

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 95%; 97%