2,3,4-trimethoxybenzonitrile

• ChemBase ID: 137053
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: COc1ccc(c(c1OC)OC)C#N
• Canonical SMILES: COc1ccc(c(c1OC)OC)C#N
• InChI: InChI=1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
• InChIKey: YCSGHMDKBZNXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxybenzonitrile
• IUPAC Traditional name: 2,3,4-trimethoxybenzonitrile
• Synonyms: 2,3,4-Trimethoxybenzonitrile; 2,3,4-三甲氧基苯甲腈

Database IDs

• CAS Number: 43020-38-8
• EC Number: 256-049-5
• MDL Number: MFCD00001785
• PubChem SID: 162231318
• PubChem CID: 606350

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: 19.735977 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 56-57 °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: 97%
• Linear Formula: (CH3O)3C6H2CN