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940-31-8

Basic Information
CAS No.: 940-31-8
Name: 2-Phenoxypropionic acid
Article Data: 30
Molecular Structure:
Molecular Structure of 940-31-8 (2-Phenoxypropionic acid)
Formula: C9H10O3
Molecular Weight: 166.177
Synonyms: Propionicacid, 2-phenoxy- (7CI,8CI);Acide phenoxy-2-propionique;2-PPA;2-Phenoxypropanoic acid;DL-2-Phenoxypropionic acid;NSC 1866;NSC 404102;a-Methylphenoxyacetic acid;a-Phenoxypropionic acid;
EINECS: 213-370-5
Density: 1.174 g/cm3
Melting Point: 112-115 °C(lit.)
Boiling Point: 265 °C at 760 mmHg
Flash Point: 112.7 °C
Appearance: white to pale yellow to beige powder
Hazard Symbols: IrritantXi,CorrosiveC
Risk Codes: 36/37/38-34
Safety: 24/25-45-36/37/39-27-26
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    high purity Application:Drug intermediates Materials intermediates and active molecules

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Propanoic acid,2-phenoxy-, with the CAS registry number 940-31-8, is also known as Acide phenoxy-2-propionique. It belongs to the product categories of Organic acids; C9; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 213-370-5. This chemical's molecular formula is C9H10O3 and molecular weight is 166.17. What's more, its systematic name is 2-phenoxypropanoic acid. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool and dry place. 

Physical properties of Propanoic acid,2-phenoxy- are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -1.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 43.72 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 17.33×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 112.7 °C; (20)Enthalpy of Vaporization: 53.13 kJ/mol; (21)Boiling Point: 265 °C at 760 mmHg; (22)Vapour Pressure: 0.00471 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-phenoxypropanoic acid sodium salt. This reaction will need reagent 85% H3PO4. The yield is about 70%.

Propanoic acid,2-phenoxy- can be prepared by 2-phenoxypropanoic acid sodium salt

Uses of Propanoic acid,2-phenoxy-: it can be used to produce 2-phenoxy-propionyl chloride by heating. It will need reagent Thionylchlorid with the reaction time of 3 hours. The yield is about 94%.

Propanoic acid,2-phenoxy- can be used to produce 2-phenoxy-propionyl chloride by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing When using it, you need wear suitable protective clothing, gloves and eye/face protection and must avoid contact with eyes. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(Oc1ccccc1)C
(2)Std. InChI: InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
(3)Std. InChIKey: SXERGJJQSKIUIC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 391mg/kg (391mg/kg)   Travaux de la Societe de Pharmacie de Montpellier. Vol. 34, Pg. 121, 1974.