2-(3,4,5-trimethoxyphenyl)acetonitrile

• ChemBase ID: 151276
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COc1cc(cc(c1OC)OC)CC#N
• Canonical SMILES: N#CCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
• InChIKey: ACFJNTXCEQCDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)acetonitrile
• Synonyms: 3,4,5-Trimethoxybenzyl cyanide; 3,4,5-Trimethoxyphenylacetonitrile; 2-(3,4,5-TriMethoxyphenyl)acetonitrile; 3,4,5-三甲氧基氰化苄; 3,4,5-三甲氧基苯乙腈

Database IDs

• CAS Number: 13338-63-1
• EC Number: 236-388-5
• MDL Number: MFCD00001912
• Beilstein Number: 2214548
• PubChem SID: 162245432; 24846877
• PubChem CID: 25887

CALCULATED PROPERTIES

• Acid pKa: 13.593617
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1959292
• LogD (pH = 7.4): 1.1959289
• Log P: 1.1959292
• Molar Refractivity: 55.7345 cm^3
• Polarizability: 21.42222 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-77 °C; 75-79°C; 77-79 °C(lit.)

Safety Information

• RTECS: AM2475000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CH2CN

DETAILS

Sigma Aldrich - 113360

Packaging
10 g in glass bottle