1-chloroisoquinolin-4-ol

• ChemBase ID: 151977
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1ccc2c(c1)c(cnc2Cl)O
• Canonical SMILES: Clc1ncc(c2c1cccc2)O
• InChI: InChI=1S/C9H6ClNO/c10-9-7-4-2-1-3-6(7)8(12)5-11-9/h1-5,12H
• InChIKey: JEVLGPVFFYUBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinolin-4-ol
• IUPAC Traditional name: 1-chloroisoquinolin-4-ol
• Synonyms: 1-Chloro-4-hydroxyisoquinoline; 1-氯-4-羟基异喹啉

Database IDs

• CAS Number: 3336-43-4
• MDL Number: MFCD03425941
• PubChem SID: 162246123; 24880038
• PubChem CID: 4281882

CALCULATED PROPERTIES

• Acid pKa: 8.239378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2648907
• LogD (pH = 7.4): 2.2081788
• Log P: 2.2657068
• Molar Refractivity: 48.1983 cm^3
• Polarizability: 19.469687 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188 °C(lit.)

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: 97%
• Linear Formula: C9H5NClOH

DETAILS

Sigma Aldrich - 562467

Packaging
1 g in glass bottle