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13610-49-6

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Basic Information
CAS No.: 13610-49-6
Name: (2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID
Article Data: 18
Molecular Structure:
Molecular Structure of 13610-49-6 ((2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID)
Formula: C9H7NO4
Molecular Weight: 193.159
Synonyms: 3-Benzoxazolineaceticacid, 2-oxo- (8CI);(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid;2,3-Dihydro-2-oxo-3H-benzoxazole-3-acetic acid;2-Oxo-3(2H)-benzoxazoleaceticacid;
Density: 1.493 g/cm3
Boiling Point: 392.1 °C at 760 mmHg
Flash Point: 190.9 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 72.44000
LogP: 0.67910
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Specification

The 3(2H)-Benzoxazoleaceticacid, 2-oxo-, with CAS registry number 13610-49-6, has the systematic name of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid. Besides this, it is also called 3-(Carboxymethyl)-2(3H)-benzoxazolone. And the chemical formula of this chemical is C9H7NO4.

Physical properties of 3(2H)-Benzoxazoleaceticacid, 2-oxo-: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.619; (12)Molar Refractivity: 45.39 cm3; (13)Molar Volume: 129.3 cm3; (14)Polarizability: 17.99×10-24cm3; (15)Surface Tension: 64.5 dyne/cm; (16)Density: 1.493 g/cm3; (17)Flash Point: 190.9 °C; (18)Enthalpy of Vaporization: 67.69 kJ/mol; (19)Boiling Point: 392.1 °C at 760 mmHg; (20)Vapour Pressure: 7.51E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CN1c2ccccc2OC1=O
(2)InChI: InChI=1/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
(3)InChIKey: PHIUXGVYFVAGTC-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
(5)Std. InChIKey: PHIUXGVYFVAGTC-UHFFFAOYSA-N