2-(2-methoxyphenyl)acetonitrile

• ChemBase ID: 148946
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: COc1ccccc1CC#N
• Canonical SMILES: N#CCc1ccccc1OC
• InChI: InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
• InChIKey: DWJKILXTMUGXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-methoxyphenyl)acetonitrile
• Synonyms: 2-Methoxybenzyl cyanide; 2-Methoxybenzyl cyanide; 2-Methoxyphenylacetonitrile; 邻甲氧基苯乙腈; 2-甲氧基苯乙腈; 2-甲氧基苯基乙腈

Database IDs

• CAS Number: 7035-03-2
• EC Number: 230-314-5
• MDL Number: MFCD00001902
• Beilstein Number: 2087748
• PubChem SID: 162243116; 24850883
• PubChem CID: 81496

CALCULATED PROPERTIES

• Acid pKa: 13.744603
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5112717
• LogD (pH = 7.4): 1.5112715
• Log P: 1.5112717
• Molar Refractivity: 42.8081 cm^3
• Polarizability: 16.36542 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.); 66-70°C
• Boiling Point: 141-143°C/15mm; 143 °C/15 mmHg(lit.)
• Flash Point: 129°C(264°F)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-52/53
• Safety Statements: 36/37-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H402-H412
• GHS Precautionary statements: P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H4CH2CN

DETAILS

Sigma Aldrich - 180645

Packaging
50, 250 g in glass bottle