8-hydroxyquinoline-2-carbonitrile

• ChemBase ID: 152299
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1cc2ccc(nc2c(c1)O)C#N
• Canonical SMILES: N#Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C10H6N2O/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8/h1-5,13H
• InChIKey: KUQKKIBQVSFDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-2-carbonitrile
• IUPAC Traditional name: 8-hydroxyquinoline-2-carbonitrile
• Synonyms: 8-Hydroxyquinoline-2-carbonitrile; 2-Cyano-8-hydroxyquinoline; 8-Hydroxyquinaldonitrile; 8-Hydroxy-2-quinolinecarbonitrile; 8-羟基喹啉-2-甲腈

Database IDs

• CAS Number: 6759-78-0
• MDL Number: MFCD00216717
• Beilstein Number: 473250
• PubChem SID: 24879077; 162246444
• PubChem CID: 2734032

CALCULATED PROPERTIES

• Acid pKa: 8.033259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0680132
• LogD (pH = 7.4): 1.979179
• Log P: 2.0692816
• Molar Refractivity: 47.3098 cm^3
• Polarizability: 19.404156 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Empirical Formula (Hill Notation): C10H6N2O

DETAILS

Sigma Aldrich - 55087

Other Notes
Building block for preparing chelating agents1
Packaging
1 g in poly tube