| Identification | |
| Name: | Benzenepropanoic acid,3,4-dihydroxy-a-oxo-,sodium salt (1:1) |
| Synonyms: | 3,4-Dihydroxy Phenylpyruvate Sodium;3-(3,4-Dihydroxyphenyl)pyruvate;3,4-dihydroxy-alpha-oxo-benzenepropanoic acid;3,4-dihydroxyphenylpyruvic acid; |
| CAS: | 109170-71-0 |
| Molecular Formula: | C9H8O5 |
| Molecular Weight: | 196.16 |
| InChI: | InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14) |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.54 g/cm3 |
| Refractive index: | 1.638 |
| Specification: |
The 3,4-Dihydroxyphenylpyruvic acid, with the cas registry number 109170-71-0, has the systematic name of 3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid. The molecular formula of the chemical is C9H8O5. The characteristics of this chemical are as followings: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.81; (4)ACD/LogD (pH 7.4): -4.53; (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: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 45.79 cm3; (15)Molar Volume: 127.3 cm3; (16)Polarizability: 18.15×10-24cm3; (17)Surface Tension: 79.6 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 238.5 °C; (20)Enthalpy of Vaporization: 74.37 kJ/mol; (21)Boiling Point: 447.3 °C at 760 mmHg; (22)Vapour Pressure: 8.7E-09 mmHg at 25°C. Addtionally, the following datas could be converted into the molecular structure: |
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