1,3-Butanedione,1-(4-pyridinyl)- supplier

Name
1-(4-PYRIDINYL)-1,3-BUTANEDIONE
EINECS
CAS No. 75055-73-1
Article Data10
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point 66-67℃
Formula C₉H₉NO₂
Boiling Point 291.3 °C at 760 mmHg
Molecular Weight 163.176
Flash Point 134.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(4-Pyridinyl)-1,3-butanedione;1-(4-Pyridyl)-1,3-butanedione;1,3-Butanedione,1-(4-pyridyl)- (7CI);4-Acetoacetylpyridine;
PSA 47.03000
LogP 1.24340

1,3-Butanedione,1-(4-pyridinyl)- Specification

The 1,3-Butanedione,1-(4-pyridinyl)-, with the CAS registry number 75055-73-1, is also known as 4-Acetoacetylpyridine. This chemical's molecular formula is C₉H₉NO₂ and molecular weight is 163.17. What's more, its systematic name is 1-Pyridin-4-ylbutane-1,3-dione.

Physical properties of 1,3-Butanedione,1-(4-pyridinyl)- are: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 0.92; (5)ACD/BCF (pH 5.5): 3.89; (6)ACD/BCF (pH 7.4): 2.65; (7)ACD/KOC (pH 5.5): 91.51; (8)ACD/KOC (pH 7.4): 62.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.03 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 43.66 cm³; (15)Molar Volume: 144.3 cm³; (16)Polarizability: 17.31×10^-24cm³; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 134.3 °C; (20)Enthalpy of Vaporization: 53.07 kJ/mol; (21)Boiling Point: 291.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00197 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(C)=O)c1ccncc1
(2)InChI: InChI=1S/C9H9NO2/c1-7(11)6-9(12)8-2-4-10-5-3-8/h2-5H,6H2,1H3
(3)InChIKey: BZZPMCZQQJWNTB-UHFFFAOYSA-N

Product Name

1-(4-PYRIDINYL)-1,3-BUTANEDIONE

1,3-Butanedione,1-(4-pyridinyl)- Specification

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