quinoline-2,4-diol

• ChemBase ID: 83009
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: n1c(cc(c2ccccc12)O)O
• Canonical SMILES: Oc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
• InChIKey: HDHQZCHIXUUSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2,4-diol
• IUPAC Traditional name: 2,4-dihydroxyquinoline
• Synonyms: 2,4-Dihydroxyquinoline; 2,4-Quinolinediol; Quinoline-2,4-diol; 2,4-Dihydroxyquinoline; 2,4-Quinolinediol; 2,4-Dihydroxyquinoline; 2,4-二羟基喹啉; 2,4-喹啉二醇; 2,4-二羟基喹啉

Database IDs

• CAS Number: 86-95-3
• EC Number: 201-711-0
• MDL Number: MFCD00006744
• Beilstein Number: 124854; 129767
• PubChem SID: 162070128; 24899203
• PubChem CID: 54680871

CALCULATED PROPERTIES

• Acid pKa: 6.5555663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0822818
• LogD (pH = 7.4): 1.2673402
• Log P: 2.1182272
• Molar Refractivity: 44.2546 cm^3
• Polarizability: 18.155762 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• Storage Warning: Irritant
• RTECS: FG7300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-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: 97%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - Q1336

Packaging
10 g in poly bottle