7-chloroquinolin-4-ol

• ChemBase ID: 109208
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: Oc1ccnc2cc(Cl)ccc12
• Canonical SMILES: Clc1ccc2c(c1)nccc2O
• InChI: InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
• InChIKey: XMFXTXKSWIDMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroquinolin-4-ol
• IUPAC Traditional name: 7-chloroquinolin-4-ol
• Synonyms: 7-CHLORO-4-HYDROXYQUINOLINE; 7-Chloroquinolin-4-ol; 7-Chloro-4-quinolinol; 7-Chloro-4-hydroxyquinoline; 7-氯-4-喹啉醇; 7-氯-4-羟基喹啉

Database IDs

• CAS Number: 86-99-7
• EC Number: 201-715-2
• MDL Number: MFCD00006778
• Beilstein Number: 125356
• PubChem SID: 162094951; 24846703
• PubChem CID: 66593

CALCULATED PROPERTIES

• Acid pKa: 10.568625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.431234
• LogD (pH = 7.4): 2.4310887
• Log P: 2.4313798
• Molar Refractivity: 46.765 cm^3
• Polarizability: 19.410444 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-279 °C(lit.); 278-282°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95+%; 98+%; 99%
• Empirical Formula (Hill Notation): C9H6ClNO

DETAILS

MP Biomedicals - 05210225

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 105538

Packaging
25, 100 g in glass bottle