3-[(E)-2-phenyldiazen-1-yl]pentane-2,4-dione

• ChemBase ID: 30000
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N(=N\c1ccccc1)/C(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)/N=N/c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,11H,1-2H3/b13-12+
• InChIKey: KZPRCESDIPAEAE-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-phenyldiazen-1-yl]pentane-2,4-dione; 3-(2-phenyldiazen-1-yl)pentane-2,4-dione
• IUPAC Traditional name: 3-phenylazoacetylacetone
• Synonyms: 3-Phenylazo-pentane-2,4-dione; Phenyl-azo-acetylacetone; 3-(Phenylazo)pentane-2,4-dione; 3-Phenylazoacetylacetone; 3-Phenylazoacetylacetone; 3-Phenylazo-2,4-pentanedione; 3-苯基偶氮-2,4-戊烷二酮

Database IDs

• CAS Number: 56276-49-4
• EC Number: 260-089-9
• MDL Number: MFCD00026233
• Beilstein Number: 643886
• PubChem SID: 160993307
• PubChem CID: 91785
• Chemspider ID: 82881
• Wikipedia Title: 3-Phenylazoacetylacetone

CALCULATED PROPERTIES

• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.010077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4188302
• LogD (pH = 7.4): 2.4177802
• Log P: 2.4188437
• Molar Refractivity: 57.7521 cm^3
• Polarizability: 21.357618 Å^3

PROPERTIES

Physical Property

• Melting Point: 85-88°C; 96°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: SA2450000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%