8-hydroxyquinoline-2-carboxylic acid

• ChemBase ID: 88408
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1c(ccc2cccc(c12)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)
• InChIKey: UHBIKXOBLZWFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-hydroxyquinoline-2-carboxylic acid
• Synonyms: 8-Hydroxyquinoline-2-carboxylic acid; 8-Hydroxy-2-quinolinecarboxylic acid; 8-hydroxy-2-quinolinecarboxylic acid; 8-Hydroxyquinaldic acid; 8-Hydroxyquinoline-2-carboxylic acid; 8-羟基-2-喹啉甲酸; 8-羟基喹啉-2-羧酸

Database IDs

• CAS Number: 1571-30-8
• MDL Number: MFCD00168972
• Beilstein Number: 146082
• PubChem SID: 24879078; 162075366
• PubChem CID: 74079

CALCULATED PROPERTIES

• Acid pKa: 1.2181772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07220231
• LogD (pH = 7.4): -1.3817744
• Log P: 0.61564636
• Molar Refractivity: 48.8444 cm^3
• Polarizability: 19.882551 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-221°C

Safety Information

• Storage Warning: Irritant
• RTECS: UZ9450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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); 95%; 98%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

Sigma Aldrich - 55088

Packaging
1, 5 g in glass bottle