3,4,5-trimethoxybenzonitrile

• ChemBase ID: 74300
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O(c1c(c(cc(c1)C#N)OC)OC)C
• Canonical SMILES: COc1cc(C#N)cc(c1OC)OC
• InChI: InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
• InChIKey: OSBQUSPVORCDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxybenzonitrile
• IUPAC Traditional name: 3,4,5-trimethoxybenzonitrile
• Synonyms: 3,4,5-Trimethoxybenzonitrile; 3,4,5-Trimethoxybenzonitrile 98%; 3,4,5-三甲氧基苯甲腈

Database IDs

• CAS Number: 1885-35-4
• EC Number: 217-550-4
• MDL Number: MFCD00001803
• Beilstein Number: 979686
• PubChem SID: 162039219; 24847549
• PubChem CID: 15892

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: 19.73401 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94 °C(lit.); 91-95°C; 92-94°C
• Boiling Point: 180-185 °C/10 mmHg(lit.); 180-185°C/10mm

Safety Information

• Storage Warning: Irritant
• RTECS: DI4965000
• 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: 95%; 97%
• Linear Formula: (CH3O)3C6H2CN

DETAILS

Sigma Aldrich - 132160

Packaging
5 g in glass bottle