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| CAS No.: | 95735-63-0 |
|---|---|
| Name: | 2-(3,4-DIMETHOXYPHENYLTHIO)ACETIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C10H12O4S |
| Molecular Weight: | 228.26 |
| Synonyms: | Aceticacid, [(3,4-dimethoxyphenyl)thio]- (9CI);3,4-Dimethoxyphenylthioacetic acid; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 99-104 °C |
| Boiling Point: | 376.4 °C at 760 mmHg |
| Flash Point: | 181.4 °C |
| Appearance: | white to light beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 81.06000 |
| LogP: | 1.88050 |
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Specification
The Acetic acid,2-[(3,4-dimethoxyphenyl)thio]-, with its CAS registry number 95735-63-0, has the systematic name of [(3,4-dimethoxyphenyl)sulfanyl]acetic acid. And it has the molecular formula of C10H12O4S and the molecular weight of 228.26. For being a kind of white to light beige crystalline powder, it belongs to the product categories which include Phenyls & Phenyl-Het;Phenyls & Phenyl-Het.
The characteristics of Acetic acid,2-[(3,4-dimethoxyphenyl)thio]- are as follows: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 70.06 Å2; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 58.4 cm3; (14)Molar Volume: 176.2 cm3; (15)Polarizability: 23.15×10-24cm3; (16)Surface Tension: 53 dyne/cm; (17)Density: 1.29 g/cm3; (18)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 65.82 kJ/mol; (20)Boiling Point: 376.4 °C at 760 mmHg; (21)Vapour Pressure: 2.47E-06 mmHg at 25°C.
Use of this chemical: Acetic acid,2-[(3,4-dimethoxyphenyl)thio]- could react to produce 5,6-dimethoxy-2H-benzothiophene-3-one, and it could happen in the reagent of P2O5, H3PO4 (85 percent) at 60 °C for 90 minutes.
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When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, this is may cause inflammation to the skin or other mucous. Therefore, you should wear suitable gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(O)CSc1cc(OC)c(OC)cc1
(2)InChI:InChI=1/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
(3)InChIKey:ANVXBTSSFGHHBD-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
(5)Std. InChIKey:ANVXBTSSFGHHBD-UHFFFAOYSA-N