quinoline-2-carbonitrile

• ChemBase ID: 76771
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: n1c2c(ccc1C#N)cccc2
• Canonical SMILES: N#Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H6N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H
• InChIKey: WDXARTMCIRVMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-carbonitrile
• IUPAC Traditional name: 2-cyanoquinoline
• Synonyms: 2-quinolinecarbonitrile; 2-Quinolinecarbonitrile; Quinoline-2-carbonitrile; 2-Cyanoquinoline; Quinoline-2-carbonitrile; 2-氰基喹啉; 喹啉-2-甲腈

Database IDs

• CAS Number: 1436-43-7
• EC Number: 215-865-1
• MDL Number: MFCD00134341
• Beilstein Number: 115213
• PubChem SID: 162041674; 24862943
• PubChem CID: 74031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3728437
• LogD (pH = 7.4): 2.3728468
• Log P: 2.372847
• Molar Refractivity: 45.3289 cm^3
• Polarizability: 18.851603 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C; 93-95 °C(lit.); 93-95°C; 93-96°C
• Boiling Point: 160°C/23mm
• Hydrophobicity(logP): 1.857

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H6N2

DETAILS

Sigma Aldrich - 368946

Packaging
1, 5 g in glass bottle