quinoline-3-carbonitrile

• ChemBase ID: 139856
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1ccc2c(c1)cc(cn2)C#N
• Canonical SMILES: N#Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
• InChIKey: QZZYYBQGTSGDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-3-carbonitrile
• IUPAC Traditional name: 3-cyanoquinoline
• Synonyms: 3-Quinolinecarbonitrile; quinoline-3-carbonitrile; 3-氰基喹啉

Database IDs

• CAS Number: 34846-64-5
• EC Number: 252-248-6
• MDL Number: MFCD00006766
• PubChem SID: 24850618; 162234104
• PubChem CID: 93177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.98699
• LogD (pH = 7.4): 1.9869965
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.846863 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 108-110 °C(lit.)
• Hydrophobicity(logP): 1.657

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H6N2

DETAILS

Sigma Aldrich - 177156

Packaging
5 g in glass bottle