2,4,6-trimethoxybenzonitrile

• ChemBase ID: 135422
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: COc1cc(c(c(c1)OC)C#N)OC
• Canonical SMILES: COc1cc(OC)cc(c1C#N)OC
• InChI: InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3
• InChIKey: GBRHJUMDNWLSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethoxybenzonitrile
• IUPAC Traditional name: 2,4,6-trimethoxybenzonitrile
• Synonyms: 2,4,6-Trimethoxybenzonitrile; 2,4,6-三甲氧基苯甲腈

Database IDs

• CAS Number: 2571-54-2
• EC Number: 219-917-4
• MDL Number: MFCD00001787
• PubChem SID: 162229696; 24849548
• PubChem CID: 75731

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3563282
• LogD (pH = 7.4): 1.3563282
• Log P: 1.3563282
• Molar Refractivity: 51.1692 cm^3
• Polarizability: 19.734974 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C; 143-145 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 21/22
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3O)3C6H2CN