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123-62-6

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Basic Information
CAS No.: 123-62-6
Name: Propanoic acid,1,1'-anhydride
Molecular Structure:
Molecular Structure of 123-62-6 (Propanoic acid,1,1'-anhydride)
Formula: C6H10O3
Molecular Weight: 130.16
Synonyms: Propanoicacid, anhydride (9CI);Propionic anhydride (6CI,8CI);Methylacetic anhydride;Propionic acid anhydride;Propionyl anhydride;Propionyloxide;
EINECS: 204-638-2
Density: 1.015 g/cm3
Melting Point: -42 ºC
Boiling Point: 168.4 ºC at 760 mmHg
Flash Point: 73.9 ºC
Solubility: hydrolyses
Appearance: colourless liquid with an unpleasant odour
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-45
Transport Information: UN 2496 8/PG 3
PSA: 43.37000
LogP: 0.87620
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  8; Label: Corrosive

Specification

The Propionic anhydride, with its CAS registry number 123-62-6, has the systematic name of Propanoic acid, 1,1'-anhydride. For being a kind of colourless liquid with an unpleasant odour, it is sensitive to moisture. And it is stable chemically while incompatible with strong oxidizing agents, water, moisture, most common metals, active halogen compounds, ammonia, and amines. Besides, its product categories are including organics. When comes to its usage, it is usually applied as the esterifying agent and the dehydrating agent of sulfonation, and it is also used in producing glycerol-phthalic resin and dyes.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.62; (7)ACD/KOC (pH 5.5): 49.24; (8)ACD/KOC (pH 7.4): 49.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37; (13)Index of Refraction: 1.408; (14)Molar Refractivity: 31.65 cm3; (15)Molar Volume: 128.1 cm3; (16)Polarizability: 12.54×10-24 m3; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 1.015 g/cm3; (19)Flash Point: 73.9 °C; (20)Enthalpy of Vaporization: 40.49 kJ/mol; (21)Boiling Point: 168.4 °C at 760 mmHg; (22)Vapour Pressure: 1.62 mmHg at 25°C; (23)Exact Mass: 130.062994; (24)MonoIsotopic Mass: 130.062994; (25)Topological Polar Surface Area: 43.4; (26)Heavy Atom Count: 9; (27)Complexity: 104.

Production method of this chemical: propionic acid could react to produce propionic anhydride and propionyl chloride. This reaction could happen in the presence of the reagent of PCl3, and it needs the reaction temperature of 40 - 50 ℃ with its yield of 18%.

Use of this chemical: Propionic anhydride could react with 2-indol-3-yl-ethylamine to produce N-(2-indol-3-yl-ethyl)-propionamide. This reaction could happen in the presence of the reagent of Et3N and the solvent of tetrahydrofuran, and it needs 6 hours to react in the temperature of 20 ℃.

When you are dealing with this chemical, you should be very cautious. This is corrosive which may destroy living tissue on contact, and it may causes burns. Therefore, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC(=O)OC(=O)CC
(2)InChI: InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3
(3)InChIKey: WYVAMUWZEOHJOQ-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 1mL/kg (1mL/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0533570,
rabbit LD50 skin 10mL/kg (10mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 2360mg/kg (2360mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.