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Benzeneacetic acid,3,5-dimethoxy-

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Name

Benzeneacetic acid,3,5-dimethoxy-

EINECS N/A
CAS No. 4670-10-4 Density 1.189 g/cm3
PSA 55.76000 LogP 1.33090
Solubility Soluble in water Melting Point 102-103 °C(lit.)
Formula C10H12O4 Boiling Point 352.6 °C at 760 mmHg
Molecular Weight 196.203 Flash Point 140.1 °C
Transport Information N/A Appearance brown powder
Safety 26-36-36/37 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4670-10-4 (3,5-DIMETHOXYPHENYLACETIC ACID) Hazard Symbols IrritantXi
Synonyms

Aceticacid, (3,5-dimethoxyphenyl)- (6CI,7CI,8CI);(3,5-Dimethoxyphenyl)acetic acid;2-(3,5-Dimethoxyphenyl)acetic acid;3,5-Dimethoxybenzeneacetic acid;3,5-Dimethoxyphenylacetic acid;

Article Data 29

Benzeneacetic acid,3,5-dimethoxy- Specification

The Benzeneacetic acid,3,5-dimethoxy-, with the CAS registry number 4670-10-4, is also known as (3,5-Dimethoxyphenyl)acetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Organic acids; Building Blocks for Dendrimers; Functional Materials; C10; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C10H12O4 and formula weight is 196.2. What's more, its IUPAC name is 2-(3,5-dimethoxyphenyl)acetic acid.

Physical properties of Benzeneacetic acid,3,5-dimethoxy- are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.22; (4)ACD/LogD (pH 7.4): -1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 50.72 cm3; (15)Molar Volume: 164.8 cm3; (16)Surface Tension: 41.7 dyne/cm; (17)Density: 1.189 g/cm3; (18)Flash Point: 140.1 °C; (19)Enthalpy of Vaporization: 63.05 kJ/mol; (20)Boiling Point: 352.6 °C at 760 mmHg; (21)Vapour Pressure: 1.4E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by (3,5-dimethoxy-phenyl)-acetonitrile by heating. This reaction will need reagent 40% NaOH, H2O2 and solvent ethanol. The yield is about 90%.

Uses of Benzeneacetic acid,3,5-dimethoxy-: it can be used to produce 3,5-dimethoxy-phenethyl alcohol. It will need reagent LiAlH4 and solvent tetrahydrofuran. The reaction time is 2 hours. The reaction temperature is 0-20°C. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1)CC(=O)O)OC
(2)InChI: InChI=1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
(3)InChIKey: FFPAFDDLAGTGPQ-UHFFFAOYSA-N

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