8-chloroquinolin-2-ol

• ChemBase ID: 140249
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc2ccc(nc2c(c1)Cl)O
• Canonical SMILES: Oc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)
• InChIKey: JNXUGJMCFLONJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinolin-2-ol
• IUPAC Traditional name: 8-chloroquinolin-2-ol
• Synonyms: 8-Chloro-2-hydroxyquinoline; 8-chloroquinolin-2-ol; 8-氯-2-羟基喹啉

Database IDs

• CAS Number: 23981-25-1
• MDL Number: MFCD03427166
• PubChem SID: 24879483; 162234493
• PubChem CID: 4204917

CALCULATED PROPERTIES

• Acid pKa: 11.815529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0258348
• LogD (pH = 7.4): 3.0258207
• Log P: 3.0258374
• Molar Refractivity: 47.0785 cm^3
• Polarizability: 19.433758 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212 °C(lit.)
• Hydrophobicity(logP): 3.126

Safety Information

• 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): C9H6ClNO

DETAILS

Sigma Aldrich - 555622

Packaging
1, 5 g in glass bottle