2,6-dimethoxybenzonitrile

• ChemBase ID: 89438
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O(c1cccc(c1C#N)OC)C
• Canonical SMILES: N#Cc1c(OC)cccc1OC
• InChI: InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3
• InChIKey: XHAHKSSLDJIEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxybenzonitrile
• IUPAC Traditional name: 2,6-dimethoxy-benzonitrile
• Synonyms: 2,6-Dimethoxybenzonitrile 97%; 2,6-DIMETHOXYBENZONITRILE; 2-Cyanoresorcinol dimethyl ether; 2,6-Dimethoxybenzonitrile; 2-氰基间苯二酚二甲醚; 2,6-二甲氧基苯甲腈

Database IDs

• CAS Number: 16932-49-3
• EC Number: 241-000-2
• MDL Number: MFCD00001788
• PubChem SID: 162076318
• PubChem CID: 85648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5139995
• LogD (pH = 7.4): 1.5139995
• Log P: 1.5139995
• Molar Refractivity: 44.706 cm^3
• Polarizability: 17.199957 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Harmful
• RTECS: DI4355400
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

MP Biomedicals - 05210038

MP Biomedicals Rare Chemical collection