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Cas Database |
| Name |
3-(3,5-Dihydroxyphenyl)propanoic acid |
EINECS | N/A |
| CAS No. | 26539-01-5 | Density | 1.398 g/cm3 |
| PSA | 77.76000 | LogP | 1.11500 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H10O4 | Boiling Point | 415.5 °C at 760 mmHg |
| Molecular Weight | 182.176 | Flash Point | 219.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 36/37 | Risk Codes | 22-43 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
Hydrocinnamicacid, 3,5-dihydroxy- (8CI);3,5-Dihydroxyphenylpropionic acid;3-(3,5-Dihydroxyphenyl)-1-propanoic acid; |
Article Data | 3 |
3-(3,5-Dihydroxyphenyl)propanoic acid Synthetic route
- 730-01-8
2-(3',5'-Dimethoxyphenyl)-ethane-1,1-dicarboxylic acid
- 26539-01-5
3-(3′,5′-dihydroxyphenyl)propionic acid
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride at 220℃; for 1h; Yield given; |
A
- 1204316-08-4
4-hydroxy-5-(3,5-dihydroxyphenyl)valeric acid
B
- 26539-01-5
3-(3′,5′-dihydroxyphenyl)propionic acid
| Conditions | Yield |
|---|---|
| With Wistar rat intestinal flora In methanol; water for 96h; Microbiological reaction; Phosphate buffer; Anaerobic conditions; | A n/a B 3 mg C n/a |
- 22339-08-8
(+)-trans-verbenol
- 26539-01-5
3-(3′,5′-dihydroxyphenyl)propionic acid
- 71555-80-1
3-((R)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)-propionic acid
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In dichloromethane for 3h; Ambient temperature; |
3-(3,5-Dihydroxyphenyl)propanoic acid Specification
The Benzenepropanoic acid,3,5-dihydroxy- is an organic compound with the formula C9H10O4. The IUPAC name of this chemical is 3-(3,5-Dihydroxyphenyl)propanoic acid. With the CAS registry number 26539-01-5, it is also named as 3,5-Dihydroxybenzenepropanoic acid. Besides, its molecular weight is 182.17.
The physical properties of Benzenepropanoic acid,3,5-dihydroxy- are: (1)ACD/LogP: 0.38; (2)ACD/LogD (pH 5.5): -0.51; (3)ACD/LogD (pH 7.4): -2.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.88; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 44.76 Å2; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 45.76 cm3; (14)Molar Volume: 130.2 cm3; (15)Polarizability: 18.14×10-24 cm3; (16)Surface Tension: 69 dyne/cm; (17)Density: 1.398 g/cm3; (18)Flash Point: 219.2 °C; (19)Enthalpy of Vaporization: 70.49 kJ/mol; (20)Boiling Point: 415.5 °C at 760 mmHg; (21)Vapour Pressure: 1.2E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1cc(O)cc(O)c1
(2)InChI: InChI=1/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
(3)InChIKey: ITPFIKQWNDGDLG-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
(5)Std. InChIKey: ITPFIKQWNDGDLG-UHFFFAOYSA-N
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