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

Name
1-(4-METHOXYPHENYL)BUTANE-1,3-DIONE
EINECS 223-689-1
CAS No. 4023-80-7
Article Data55
CAS DataBase
Density 1.097 g/cm³
Solubility
Melting Point 54 °C
Formula C₁₁H₁₂O₃
Boiling Point 328.2 °C at 760 mmHg
Molecular Weight 192.214
Flash Point 145.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,3-Butanedione,1-(p-methoxyphenyl)- (6CI,7CI,8CI);(4-Methoxybenzoyl)acetone;(p-Anisoyl)acetone;(p-Methoxybenzoyl)acetone;1-(4-Methoxybenzoyl)acetone;1-(4-Methoxyphenyl)-1,3-butanedione;1-(p-Methoxyphenyl)-1,3-butanedione;1-p-Anisyl-1,3-butanedione;4'-Methoxyacetoacetophenone;NSC 60871;
PSA 43.37000
LogP 1.85700

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

The 1,3-Butanedione,1-(4-methoxyphenyl)-, with the CAS registry number 4023-80-7, is also known as 4-Methoxybenzoyl acetone. Its EINECS number is 223-689-1. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₁H₁₂O₃ and molecular weight is 192.21. What's more, its systematic name is 1-(4-Methoxyphenyl)butane-1,3-dione.

Physical properties of 1,3-Butanedione,1-(4-methoxyphenyl)- are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 55.13; (6)ACD/BCF (pH 7.4): 54.26; (7)ACD/KOC (pH 5.5): 613.89; (8)ACD/KOC (pH 7.4): 604.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 52.25 cm³; (15)Molar Volume: 175 cm³; (16)Polarizability: 20.71×10^-24cm³; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.097 g/cm³; (19)Flash Point: 145.3 °C; (20)Enthalpy of Vaporization: 57.06 kJ/mol; (21)Boiling Point: 328.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000192 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid ethyl ester and 1-(4-methoxy-phenyl)-ethanone by heating. This reaction will need reagents sodium methoxide and toluene.

1,3-Butanedione,1-(4-methoxyphenyl)- can be prepared by acetic acid ethyl ester and 1-(4-methoxy-phenyl)-ethanone by heating

Uses of 1,3-Butanedione,1-(4-methoxyphenyl)-: it can be used to produce 3-(4-methoxy-phenyl)-5-methyl-1(2)H-pyrazole by heating. It will need reagent hydrazine dihydrochloride and solvent H₂O with the reaction time of 1 hour. The yield is about 42%.

1,3-Butanedione,1-(4-methoxyphenyl)- can be used to produce 3-(4-methoxy-phenyl)-5-methyl-1(2)H-pyrazole by heating

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)C1=CC=C(C=C1)OC
(2)InChI: InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
(3)InChIKey: PVCFQGTUBKQIMH-UHFFFAOYSA-N

Product Name

1-(4-METHOXYPHENYL)BUTANE-1,3-DIONE

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

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