2-(4-methoxyphenoxy)acetonitrile

• ChemBase ID: 86493
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC#N
• InChI: InChI=1S/C9H9NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,7H2,1H3
• InChIKey: SNADCCRKYFVIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-methoxyphenoxy)acetonitrile
• Synonyms: 4-Methoxyphenoxyacetonitrile; 2-(4-methoxyphenoxy)acetonitrile; 4-甲氧基苯氧基乙腈

Database IDs

• CAS Number: 22446-12-4
• EC Number: 000-000-0
• MDL Number: MFCD00017528
• Beilstein Number: 2444937
• PubChem SID: 162073609
• PubChem CID: 579491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1938355
• LogD (pH = 7.4): 1.1938355
• Log P: 1.1938355
• Molar Refractivity: 44.0483 cm^3
• Polarizability: 17.050568 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-110°C/0.1mm
• Refractive Index: 1.5270
• Hydrophobicity(logP): 1.135

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%