1,2-Benzenediaceticacid (7500-53-0)

The CAS register number of 1,2-Phenylenediacetic acid is 7500-53-0. It also can be called as o-Phenylenediacetic acid and the IUPAC name about this chemical is 2-[2-(carboxymethyl)phenyl]acetic acid. The molecular formula about this chemical is C₁₀H₁₀O₄ and the molecular weight is 194.18. It belongs to the following product categories, such as Aromatic Phenylacetic Acids and Derivatives; C10; Carbonyl Compounds; Carboxylic Acids and so on.

Physical properties about 1,2-Phenylenediacetic acid are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): -1.59; (3)ACD/LogD (pH 7.4): -3.77; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 52.6Ų; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 48.48 cm³; (14)Molar Volume: 144.3 cm³; (15)Polarizability: 19.21x10^-24cm³; (16)Surface Tension: 61.4 dyne/cm; (17)Enthalpy of Vaporization: 68.83 kJ/mol; (18)Boiling Point: 401.6 °C at 760 mmHg; (19)Vapour Pressure: 3.59E-07 mmHg at 25°C.

Uses of 1,2-Phenylenediacetic acid: it can be used to produce 1,5-dihydro-benzo[d]azepine-2,4-dione at ambient temperature. This reaction will need reagent trifluoroacetamide, 1-hydroxybenzotriazole, triethylamine, N-(3-dimethylamino)propyl-N-ethylcarbodiimide hydrochloride with reaction time of 1 hours. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, 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)Cc1ccccc1CC(=O)O
(2)InChI: InChI=1/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
(3)InChIKey: MMEDJBFVJUFIDD-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
(5)Std. InChIKey: MMEDJBFVJUFIDD-UHFFFAOYSA-N