6-methoxyquinoline-2-carbonitrile

• ChemBase ID: 140484
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: COc1ccc2c(c1)ccc(n2)C#N
• Canonical SMILES: COc1ccc2c(c1)ccc(n2)C#N
• InChI: InChI=1S/C11H8N2O/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11/h2-6H,1H3
• InChIKey: MOBUAKGGKVGTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinoline-2-carbonitrile
• IUPAC Traditional name: 6-methoxyquinoline-2-carbonitrile
• Synonyms: 6-Methoxyquinaldonitrile; 2-Cyano-6-methoxyquinoline; 6-Methoxy-2-quinolinecarbonitrile; 6-methoxyquinoline-2-carbonitrile; 2-氰基-6-甲氧基喹啉; 6-甲氧基-2-喹啉甲腈

Database IDs

• CAS Number: 5467-79-8
• MDL Number: MFCD00023938
• PubChem SID: 24884830; 162234728
• PubChem CID: 230481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2151713
• LogD (pH = 7.4): 2.2151756
• Log P: 2.2151756
• Molar Refractivity: 51.7921 cm^3
• Polarizability: 21.31828 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C; 176 - 178°C
• Hydrophobicity(logP): 2.076

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H8N2O

DETAILS

Sigma Aldrich - 673528

Packaging
1, 10 g in glass bottle