2,4,5-trimethoxybenzonitrile

• ChemBase ID: 245487
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(cc(c(c1)OC)OC)OC)C#N
• Canonical SMILES: COc1cc(C#N)c(cc1OC)OC
• InChI: InChI=1S/C10H11NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,1-3H3
• InChIKey: QYLMOMNYCPHSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethoxybenzonitrile
• IUPAC Traditional name: 2,4,5-trimethoxybenzonitrile
• Synonyms: 2,4,5-trimethoxybenzonitrile

Database IDs

• CAS Number: 14894-77-0
• MDL Number: MFCD00017530
• PubChem SID: 164301397
• PubChem CID: 910015

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: 19.733658 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%