4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 147478
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1ccc(cc1)c1c2ccccc2c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9H,(H,16,17)
• InChIKey: XCJLBNVENUPHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 1(2H)-phthalazinone, 4-phenyl-
• Synonyms: 4-Phenyl-1-(2H)-phthalazinone; 4-Phenyl-1(2H)-phthalazinone; 4-苯基-1-(2H)-酞嗪酮; 4-苯基-1(2H)-苯并哒嗪酮

Database IDs

• CAS Number: 5004-45-5
• MDL Number: MFCD00098272
• PubChem SID: 162241666; 24874493
• PubChem CID: 219150

CALCULATED PROPERTIES

• Acid pKa: 11.010865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7367382
• LogD (pH = 7.4): 2.7366455
• Log P: 2.7367396
• Molar Refractivity: 66.169 cm^3
• Polarizability: 24.566927 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°C; 240-244 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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%; 98%
• Empirical Formula (Hill Notation): C14H10N2O

DETAILS

Sigma Aldrich - 525553

Packaging
25 g in glass bottle