3,4-dimethoxybenzonitrile

• ChemBase ID: 86752
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O(c1c(ccc(c1)C#N)OC)C
• Canonical SMILES: COc1cc(C#N)ccc1OC
• InChI: InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
• InChIKey: OSEQIDSFSBWXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzonitrile
• IUPAC Traditional name: 3,4-dimethoxybenzonitrile
• Synonyms: 4-Cyanoveratrole; Veratronitrile; 3,4-Dimethoxybenzonitrile; 4-CYANOVERATROLE; 3,4-Dimethoxybenzonitrile; 3,4-二甲氧基苯甲腈

Database IDs

• CAS Number: 2024-83-1
• EC Number: 217-969-2
• MDL Number: MFCD00001802
• Beilstein Number: 1451651
• PubChem SID: 162073868; 24893256
• PubChem CID: 74842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5139995
• LogD (pH = 7.4): 1.5139995
• Log P: 1.5139995
• Molar Refractivity: 44.706 cm^3
• Polarizability: 17.196644 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69°C; 68-70 °C(lit.); 68-70°C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; R:34
• Safety Statements: 26-36; 9-26-36/37; S:26-27/28-36/37/39-46-64
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 98%; 98+%
• Linear Formula: (CH3O)2C6H3CN

DETAILS

MP Biomedicals - 05211024

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05208698

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D132306

Packaging
25 g in glass bottle