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5004-45-5

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Basic Information
CAS No.: 5004-45-5
Name: 4-PHENYL-1(2H)-PHTHALAZINONE
Article Data: 36
Molecular Structure:
Molecular Structure of 5004-45-5 (4-PHENYL-1(2H)-PHTHALAZINONE)
Formula: C14H10N2O
Molecular Weight: 222.246
Synonyms: 1-Hydroxy-4-phenylphthalazine;4-Phenyl-1(2H)-phthalazinone;4-Phenyl-2H-phthalazin-1-one;4-Phenylphthalazin-1-one;NSC 59;4-phenylphthalazin-1(2H)-one;
Density: 1.24 g/cm3
Melting Point: 240-244 °C(lit.)
Boiling Point: 481.7 °C at 760 mmHg
Flash Point: 245.1 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 45.75000
LogP: 2.59010
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Specification

The 1(2H)-Phthalazinone, 4-phenyl-, with the CAS registry number 5004-45-5, has the systematic name of 4-phenylphthalazin-1(2H)-one. It belongs to the following product categories: Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyridazines. And the molecular formula of the chemical is C14H10N2O.

The characteristics of 1(2H)-Phthalazinone, 4-phenyl- are as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 66.37 cm3; (15)Molar Volume: 179.1 cm3; (16)Polarizability: 26.31×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 245.1 °C; (20)Enthalpy of Vaporization: 77.49 kJ/mol; (21)Boiling Point: 481.7 °C at 760 mmHg; (22)Vapour Pressure: 6.65E-10 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c3ccccc3\C(=N/N1)c2ccccc2
(2)InChI: InChI=1/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)
(3)InChIKey: XCJLBNVENUPHEA-UHFFFAOYAU