2,4-dimethoxybenzonitrile

• ChemBase ID: 86907
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#Cc1ccc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C#N
• InChI: InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
• InChIKey: RYRZSQQELLQCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxybenzonitrile
• IUPAC Traditional name: 2,4-dimethoxybenzonitrile
• Synonyms: 2,4-dimethoxybenzonitrile; 2,4-Dimethoxybenzonitrile; 2,4-二甲氧基苯甲腈

Database IDs

• CAS Number: 4107-65-7
• EC Number: 223-886-2
• MDL Number: MFCD00001786
• Beilstein Number: 1950512
• PubChem SID: 162074023; 24849439
• PubChem CID: 77750

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: 17.197166 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 93-94 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-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: 98%; 99%
• Linear Formula: (CH3O)2C6H3CN

DETAILS

Sigma Aldrich - 154415

Packaging
10 g in poly bottle