6-chloroquinolin-2-ol

• ChemBase ID: 52810
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1(ccc2c(c1)ccc(n2)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)O
• InChI: InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: OJEBWFGRUPIVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinolin-2-ol
• IUPAC Traditional name: 6-chloroquinolin-2-ol
• Synonyms: 6-Chloroquinolin-2-ol; 6-Chloro carbostyril; 6-Chloro-2-hydroxyquinoline; 6-Chloro-2-hydroxyquinoline; 6-氯-2-羟基喹啉

Database IDs

• CAS Number: 1810-67-9
• MDL Number: MFCD03427192
• PubChem SID: 24879696; 162057573
• PubChem CID: 326646

CALCULATED PROPERTIES

• Acid pKa: 11.714998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0258262
• LogD (pH = 7.4): 3.0258164
• Log P: 3.0258374
• Molar Refractivity: 47.0785 cm^3
• Polarizability: 19.406912 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-269 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H6ClNO

DETAILS

Sigma Aldrich - 557773

Packaging
5 g in glass bottle