isoquinolin-3-ol

• ChemBase ID: 75880
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: n1cc2c(cccc2)cc1O
• Canonical SMILES: Oc1ncc2c(c1)cccc2
• InChI: InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
• InChIKey: GYPOFOQUZZUVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-3-ol
• IUPAC Traditional name: isoquinolin-3-ol
• Synonyms: 3-Hydroxyisoquinoline; 3-Isoquinolinol; 3-Hydroxyisoquinoline; 3-异喹啉醇; 3-羟基异喹啉

Database IDs

• CAS Number: 7651-81-2
• EC Number: 000-000-0
• MDL Number: MFCD00075524
• Beilstein Number: 113230
• PubChem SID: 162040798; 24862944
• PubChem CID: 2736554

CALCULATED PROPERTIES

• Acid pKa: 11.680298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0355256
• LogD (pH = 7.4): 2.0359147
• Log P: 2.0359423
• Molar Refractivity: 42.6457 cm^3
• Polarizability: 17.590559 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194 °C(lit.); 195-196°C; ca 250°C dec.

Safety Information

• Storage Warning: Harmful/Corrosive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H7NO

DETAILS

Sigma Aldrich - 368954

Packaging
1 g in glass bottle