quinoline-2,8-diol

• ChemBase ID: 68591
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1c(ccc2cccc(c12)O)O
• Canonical SMILES: Oc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)
• InChIKey: ZXZKYYHTWHJHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2,8-diol
• IUPAC Traditional name: 8-hydroxycarbostyril
• Synonyms: 2,8-Dihydroxyquinoline; 2,8-Dihydroxyquinoline; 8-Hydroxycarbostyril; 8-Hydroxyquinolin-2(1H)-one; Quinoline-2,8-diol; 2,8-Quinolinediol; 2,8-二羟基喹啉; 2,8-喹啉二醇

Database IDs

• CAS Number: 15450-76-7
• MDL Number: MFCD00216696
• Beilstein Number: 472906
• PubChem SID: 162034321; 24863440
• PubChem CID: 97250

CALCULATED PROPERTIES

• Acid pKa: 9.173307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1179676
• LogD (pH = 7.4): 2.111019
• Log P: 2.1182272
• Molar Refractivity: 44.2546 cm^3
• Polarizability: 18.160728 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~290 °C (dec.); >260°C; 293 - 295°C
• Hydrophobicity(logP): 0.542

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 37640

Packaging
1, 5 g in glass bottle