5-chloroquinolin-8-ol

• ChemBase ID: 74774
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: n1cccc2c(ccc(c12)O)Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)O
• InChI: InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
• InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinolin-8-ol
• IUPAC Traditional name: 5-chloro-8-hydroxyquinoline
• Synonyms: 5-Chloroquinolin-8-ol; 5-Chloro-8-hydroxyquinoline; 5-Chloroquinolin-8-ol; 5-Chloro-8-hydroxyquinoline; 5-Chloro-8-hydroxyquinoline; 5-Chloro-8-quinolinol; 5-Chloro-8-quinolinol; 5-氯-8-羟基喹啉; 5-氯-8-羟基喹啉; 5-氯-8-喹啉醇

Database IDs

• CAS Number: 130-16-5
• EC Number: 204-978-1
• MDL Number: MFCD00006788
• Beilstein Number: 5289
• Merck Index: 142422
• PubChem SID: 162039692; 24892714
• PubChem CID: 2817

CALCULATED PROPERTIES

• Acid pKa: 8.374455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4164407
• LogD (pH = 7.4): 2.3866477
• Log P: 2.4313798
• Molar Refractivity: 46.765 cm^3
• Polarizability: 19.417395 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C; 122-124 °C(lit.); 122-124°C; 122-124°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant; Light Sensitive
• RTECS: VC4590000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• 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: ~96%; ≥97.0% (GC); 95%; 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C9H6ClNO

DETAILS

MP Biomedicals - 05213182

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150621

Crystalline
Purity: ~96%
Fungicide.

Sigma Aldrich - C47000

Packaging
100 g in poly bottle