2-(4-methylphenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 148807
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: Cc1ccc(cc1)n1c(=O)c2ccccc2cn1
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H12N2O/c1-11-6-8-13(9-7-11)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10H,1H3
• InChIKey: ZJWOALHADJZGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(4-methylphenyl)phthalazin-1-one
• Synonyms: (4-Methylphenyl)-1-(2H)-phthalazinone; (4-甲基苯基)-1-(2H)-酞嗪酮

Database IDs

• CAS Number: 51334-85-1
• MDL Number: MFCD02683505
• PubChem SID: 162242981; 24874667
• PubChem CID: 16213849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.384945
• LogD (pH = 7.4): 3.384945
• Log P: 3.384945
• Molar Refractivity: 71.893 cm^3
• Polarizability: 26.523573 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255 °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: 95%
• Empirical Formula (Hill Notation): C15H12N2O

DETAILS

Sigma Aldrich - 528080

Packaging
25 g in glass bottle