1,3-PHENYLENEDIACETIC ACID

The 1,3-Benzenediaceticacid, with the CAS registry number 19806-17-8, is also known as 2,2'-Benzene-1,3-diyldiacetic acid. It belongs to the product categories of Acetics Acid and Esters; C10; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 243-332-3. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, its IUPAC name is called 2-[3-(Carboxymethyl)phenyl]acetic acid. It is white to light yellow fine crystalline powder and it should be kept in a airtight, cold and dry place.

Physical properties about 1,3-Benzenediaceticacid are: (1) ACD/LogP: 0.79; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.74; (4) ACD/LogD (pH 7.4): -3.94; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 52.6 Å²; (13) Index of Refraction: 1.586; (14) Molar Refractivity: 48.48 cm³; (15) Molar Volume: 144.3 cm³; (16) Surface Tension: 61.4 dyne/cm; (17) Density: 1.345 g/cm³; (18) Flash Point: 215.1 °C; (19) Enthalpy of Vaporization: 69.66 kJ/mol; (20) Boiling Point: 408.6 °C at 760 mmHg; (21) Vapour Pressure: 2.08E-07 mmHg at 25 °C; (22) Melting Point; 175-177 °C.

Preparation of 1,3-Benzenediaceticacid: this chemical can be prepared by m-Phenylenedi-acetonitrile. This reaction needs reagent Alcoholic potash.

Uses of 1,3-Benzenediaceticacid: it is used to produce other chemicals. For example, it is used to produce m-Phenylene-bis-acetyl chloride. The reaction occurs with reagent Oxalyl chloride, DMF and solvent CH₂Cl₂ at ambient temperature for 18 hours.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc1cccc(c1)CC(=O)O
(2) InChI: InChI=1/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
(3) InChIKey: GDYYIJNDPMFMTB-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	178mg/kg (178mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00636,