2-(3-methoxyphenyl)acetonitrile

• ChemBase ID: 52484
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(cc(ccc1)OC)CC#N
• Canonical SMILES: N#CCc1cccc(c1)OC
• InChI: InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
• InChIKey: LXKNAUOWEJWGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-methoxyphenyl)acetonitrile
• Synonyms: 3-Methoxyphenylacetonitrile; 3-Methoxybenzyl cyanide; 3-(Cyanomethyl)anisole; (3-Methoxyphenyl)acetonitrile; 3-Methoxyphenylacetonitrile; 3-Methoxybenzyl cyanide; 2-(3-Methoxyphenyl)acetonitrile; 间甲氧基苯乙腈; 3-甲氧基苯乙腈

Database IDs

• CAS Number: 19924-43-7
• EC Number: 243-428-5
• MDL Number: MFCD00001910
• Beilstein Number: 1865539
• PubChem SID: 162057247; 24852567
• PubChem CID: 88310

CALCULATED PROPERTIES

• Acid pKa: 13.974038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5112717
• LogD (pH = 7.4): 1.5112716
• Log P: 1.5112717
• Molar Refractivity: 42.8081 cm^3
• Polarizability: 16.365211 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-165 °C/20 mmHg(lit.); 164-165°C/20mm; 278-282°C; 278-282°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.05; 1.054 g/mL at 25 °C(lit.); 1.082
• Refractive Index: 1.5312; n20/D 1.532(lit.)
• Hydrophobicity(logP): 1.483

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-52/53; 36/37/38
• Safety Statements: 26-36; 36/37-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H402-H412; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: CH3OC6H4CH2CN

DETAILS

Sigma Aldrich - 209392

Packaging
5, 25 g in glass bottle