7-chloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 123191
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(c2c(nc1)cc(cc2)Cl)O)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: SACLIBNEKWTDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 7-Chloro-4-hydroxy-3-quinolinecarboxylic acid; 7-chloro-4-hydroxyquinoline-3-carboxylic acid; 7-氯-4-羟基-3-喹啉羧酸

Database IDs

• CAS Number: 86-47-5
• EC Number: 201-673-5
• MDL Number: MFCD00038080
• PubChem SID: 162217544; 24874216
• PubChem CID: 66579

CALCULATED PROPERTIES

• Acid pKa: 3.527243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73076504
• LogD (pH = 7.4): -0.6413471
• Log P: 2.7389627
• Molar Refractivity: 54.0212 cm^3
• Polarizability: 21.775719 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• RTECS: VB1950000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C10H6ClNO3

DETAILS

Sigma Aldrich - 521612

Packaging
5 g in glass bottle