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CAS No.: | 25379-88-8 |
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Name: | 3,4-DIHYDROXYPHENYLACETIC ACID METHYL ESTER |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C9H10O4 |
Molecular Weight: | 182.176 |
Synonyms: | Aceticacid, (3,4-dihydroxyphenyl)-, methyl ester (8CI);Methyl3,4-dihydroxyphenylacetate; |
Density: | 1.309 g/cm3 |
Melting Point: | 36ºC |
Boiling Point: | 335 °C at 760 mmHg |
Flash Point: | 136.2 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 66.76000 |
LogP: | 0.81330 |
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The Methyl 3,4-dihydroxyphenylacetate, with the cas registry number 25379-88-8, is also called 3,4-dihydroxyphenylacetic acid methyl ester. It belongs to the category of Aromatic Esters.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 1.77; (6)ACD/BCF (pH 7.4): 1.74; (7)ACD/KOC (pH 5.5): 52.28; (8)ACD/KOC (pH 7.4): 51.54; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 45.97 cm3; (15)Molar Volume: 139 cm3; (16)Polarizability: 18.22×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.309 g/cm3; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 60.09 kJ/mol; (21)Boiling Point: 335 °C at 760 mmHg; (22)Vapour Pressure: 6.34E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It may cause irritating to the skin, eyes, or rispiratory system. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1ccc(CC(=O)OC)cc1O
(2)InChI: InChI=1/C9H10O4/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,10-11H,5H2,1H3
(3)InChIKey: UGFILLIGHGZLHE-UHFFFAOYAO