2,3-dimethoxybenzonitrile

• ChemBase ID: 89060
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#Cc1c(c(ccc1)OC)OC
• Canonical SMILES: COc1cccc(c1OC)C#N
• InChI: InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
• InChIKey: LBXGBNHUNHWYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxybenzonitrile
• IUPAC Traditional name: benzonitrile, 2,3-dimethoxy-
• Synonyms: 2,3-Dimethoxybenzonitrile; 2,3-Dimethoxybenzonitrile; 3-Cyanoveratrole; 2,3-二甲氧基苯甲腈

Database IDs

• CAS Number: 5653-62-3; 2024-83-1
• EC Number: 227-097-4
• MDL Number: MFCD00001784
• Beilstein Number: 2719631
• PubChem SID: 162075946
• PubChem CID: 21862

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: 17.199472 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.); 44-47°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DI4355000
• 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: 95+%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CN