2-[4-(benzyloxy)-3-methoxyphenyl]acetonitrile

• ChemBase ID: 9909
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c1(c(ccc(c1)CC#N)OCc1ccccc1)OC
• Canonical SMILES: N#CCc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3
• InChIKey: KSOYPRFHKIOHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-methoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-methoxyphenyl]acetonitrile
• Synonyms: 4-Benzyloxy-3-methoxyphenylacetonitrile; 4-Benzyloxy-3-methoxybenzyl cyanide; 4-Benzyloxy-3-methoxyphenylacetonitrile; 2-(4-(Benzyloxy)-3-Methoxyphenyl)acetonitrile; 4-苯甲氧基-3-甲氧基苯基乙腈

Database IDs

• CAS Number: 1700-29-4
• EC Number: 000-000-0
• MDL Number: MFCD00016394
• Beilstein Number: 2702492
• PubChem SID: 160973216
• PubChem CID: 297963

CALCULATED PROPERTIES

• Acid pKa: 13.897857
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0780735
• LogD (pH = 7.4): 3.0780735
• Log P: 3.0780735
• Molar Refractivity: 73.8839 cm^3
• Polarizability: 28.479155 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; 68-70°C
• Boiling Point: 195°C/1mm

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%