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| CAS No.: | 61389-68-2 |
|---|---|
| Name: | METHYL 3-(3-HYDROXYPHENYL)PROPIONATE |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Methyl 3-(3-hydroxyphenyl)propanoate;Methyl 3-(3-hydroxyphenyl)propionate; |
| Density: | 1.146 g/cm3 |
| Boiling Point: | 294.8 °C at 760 mmHg |
| Flash Point: | 125 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 1.49780 |
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Specification
The Benzenepropanoic acid, 3-hydroxy-, methyl ester, with the CAS registry number 61389-68-2, is also known as Methyl 3-(3-hydroxyphenyl)propionate. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C10H12O3 and molecular weight is 180.2. What's more, its systematic name is methyl 3-(3-hydroxyphenyl)propanoate. When using it, you should avoid contact with skin and eyes.
Physical properties of Benzenepropanoic acid, 3-hydroxy-, methyl ester are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.45; (6)ACD/BCF (pH 7.4): 8.42; (7)ACD/KOC (pH 5.5): 160.31; (8)ACD/KOC (pH 7.4): 159.76; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 48.72 cm3; (15)Molar Volume: 157.1 cm3; (16)Polarizability: 19.31×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 125 °C; (20)Enthalpy of Vaporization: 55.59 kJ/mol; (21)Boiling Point: 294.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000899 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CCC1=CC(=CC=C1)O
(2)InChI: InChI=1S/C10H12O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7,11H,5-6H2,1H3
(3)InChIKey: IIFOKIAATXLZIB-UHFFFAOYSA-N