2,4-dimethoxy-6-methylbenzonitrile

• ChemBase ID: 141442
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: Cc1cc(cc(c1C#N)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1C#N)C
• InChI: InChI=1S/C10H11NO2/c1-7-4-8(12-2)5-10(13-3)9(7)6-11/h4-5H,1-3H3
• InChIKey: SGXRDFSVDJBEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-methylbenzonitrile
• IUPAC Traditional name: 2,4-dimethoxy-6-methylbenzonitrile
• Synonyms: 2, 4-Dimethoxy-6-methylbenzonitrile; 2, 4-二甲氧基-6-甲基苯甲腈

Database IDs

• CAS Number: 319921-60-3
• MDL Number: MFCD09265107
• PubChem SID: 162235676; 24885393
• PubChem CID: 11435258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0274208
• LogD (pH = 7.4): 2.0274208
• Log P: 2.0274208
• Molar Refractivity: 49.7472 cm^3
• Polarizability: 18.960993 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11NO2

DETAILS

Sigma Aldrich - 677760

Packaging
1, 5 g in glass bottle