2-chloroquinoline-3-carboxylic acid

• ChemBase ID: 90002
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c(c(cc2ccccc12)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H6ClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
• InChIKey: XFSORZYTTCOBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-chloroquinoline-3-carboxylic acid
• Synonyms: 2-Chloroquinoline-3-carboxylic acid; 2-chloro-3-quinolinecarboxylic acid; 2-Chloro-quinoline-3-carboxylic acid; 3-Carboxy-2-chloroquinoline; 2-Chloroquinoline-3-carboxylic acid 95%; 2-氯喹啉-3-甲酸

Database IDs

• CAS Number: 73776-25-7
• MDL Number: MFCD03030039
• PubChem SID: 162076857
• PubChem CID: 847163

CALCULATED PROPERTIES

• Acid pKa: 3.630945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74712336
• LogD (pH = 7.4): -0.7193154
• Log P: 2.6127052
• Molar Refractivity: 53.1016 cm^3
• Polarizability: 21.218857 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 199-240 °C
• Hydrophobicity(logP): 2.339

Safety Information

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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H6ClNO2

DETAILS

Sigma Aldrich - 688517

Application
Useful quinolinecarboxylic acid for quinoline chemistry.1
Packaging
1 g in glass bottle