1,2-dihydrophthalazin-1-one

• ChemBase ID: 53522
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1[nH]c(=O)c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]ncc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
• InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: phthalazinone
• Synonyms: 1(2H)-Phthalazinone; Benzo[d]pyridazin-1(2H)one; Phthalazone; 1,2H-PHTHALAZONE; 1,2-Dihydro-1-oxophthalazine; Benzo[d]pyridazin-1(2H)-one; Phthalazone; Phthalazin-1(2H)-one; 1-(2H)-酞嗪酮; 1-羟基酞嗪

Database IDs

• CAS Number: 119-39-1
• EC Number: 204-319-8
• MDL Number: MFCD00006892
• Beilstein Number: 3654
• PubChem SID: 24898468; 162058285
• PubChem CID: 8394

CALCULATED PROPERTIES

• Acid pKa: 11.129209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9898879
• LogD (pH = 7.4): 0.98981714
• Log P: 0.9898889
• Molar Refractivity: 42.1775 cm^3
• Polarizability: 14.992212 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185 °C(lit.); 183-185°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: TH9185000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 22-24/25; S:46
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C8H6N2O

DETAILS

MP Biomedicals - 05216638

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P39001

Packaging
5, 100, 500 g in glass bottle