6-(2-hydroxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 142521
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1ccc(c(c1)c1ccc(=O)[nH]n1)O
• Canonical SMILES: Oc1ccccc1c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H8N2O2/c13-9-4-2-1-3-7(9)8-5-6-10(14)12-11-8/h1-6,13H,(H,12,14)
• InChIKey: ITUVPRZRSCWUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(2-hydroxyphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(2-Hydroxyphenyl)-pyridazin-3(2H)-one; 6-(2-羟基苯基)-哒嗪-3(2H)-酮

Database IDs

• CAS Number: 62567-42-4
• EC Number: 263-598-4
• MDL Number: MFCD07369768
• PubChem SID: 24883965; 162236750
• PubChem CID: 6100704

CALCULATED PROPERTIES

• Acid pKa: 8.666947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0560243
• LogD (pH = 7.4): 1.0336277
• Log P: 1.0563172
• Molar Refractivity: 52.6843 cm^3
• Polarizability: 19.26233 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-302 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 653578

Packaging
1, 10 g in glass bottle