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| CAS No.: | 3247-75-4 |
|---|---|
| Name: | 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H10O4 |
| Molecular Weight: | 182.176 |
| Synonyms: | Hydracrylicacid, 3-(m-hydroxyphenyl)- (6CI,7CI,8CI);(3-Hydroxyphenyl)hydracrylic acid;3-(3-Hydroxyphenyl)-3-hydroxypropionic acid;3-(3-Hydroxyphenyl)hydracrylicacid;3-(m-Hydroxyphenyl)hydracrylic acid;β-(m-Hydroxyphenyl)hydracrylic acid; |
| Density: | 1.401 g/cm3 |
| Melting Point: | 159℃ (decomposition) |
| Boiling Point: | 421.665 °C at 760 mmHg |
| Flash Point: | 222.962 °C |
| PSA: | 77.76000 |
| LogP: | 0.90030 |
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Specification
The 3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid, with the CAS registry number 3247-75-4, is also known as β-(m-Hydroxyphenyl)hydracrylic acid. This chemical's molecular formula is C9H10O4 and molecular weight is 182.17. What's more, its systematic name is 3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid.
Physical properties of 3-Hydroxy-3-(3-hydroxyphenyl)propanoic acid are: (1)ACD/LogP: -0.725; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.07; (4)ACD/LogD (pH 7.4): -3.84; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.76 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 45.419 cm3; (15)Molar Volume: 130.067 cm3; (16)Polarizability: 18.005×10-24cm3; (17)Surface Tension: 69.7 dyne/cm; (18)Density: 1.401 g/cm3; (19)Flash Point: 222.962 °C; (20)Enthalpy of Vaporization: 71.237 kJ/mol; (21)Boiling Point: 421.665 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(O)c1cc(O)ccc1
(2)Std. InChI: InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
(3)Std. InChIKey: KHTAGVZHYUZYMF-UHFFFAOYSA-N