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6850-98-2

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Basic Information
CAS No.: 6850-98-2
Name: 3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid
Molecular Structure:
Molecular Structure of 6850-98-2 (3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid)
Formula: C11H13NO3
Molecular Weight: 207.2258
Synonyms: Propanoic acid,3-[(2,5-dimethylphenyl)amino]- 3-oxo-;
Density: 1.247 g/cm3
Boiling Point: 421.402 °C at 760 mmHg
Flash Point: 208.657 °C
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  • 3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid

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Specification

The Malono-2',5'-xylidic acid is an organic compound with the formula C11H13NO3. The systematic name of this chemical is 3-[(2,5-dimethylphenyl)amino]-3-oxopropanoic acid. With the CAS registry number 6850-98-2, it is also named as propanoic acid, 3-[(2,5-dimethylphenyl)amino]-3-oxo-.

Physical properties about Malono-2',5'-xylidic acid are: (1)CD/LogP: 1.17; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 66.4 Å2; (10)Index of Refraction: 1.594; (11) Molar Refractivity: 56.372 cm3; (12)Molar Volume: 166.199 cm3; (13)Polarizability: 22.348×10-24cm3; (14)Surface Tension: 52.74 dyne/cm; (15)Density: 1.247 g/cm3; (16)Flash Point: 208.657 °C; (17)Enthalpy of Vaporization: 71.205 kJ/mol; (18)Boiling Point: 421.402 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(C)cc1NC(=O)CC(O)=O
(2)InChI: InChI=1/C11H13NO3/c1-7-3-4-8(2)9(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
(3)InChIKey: WMDHWBXNSRIBCJ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H13NO3/c1-7-3-4-8(2)9(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
(5)Std. InChIKey: WMDHWBXNSRIBCJ-UHFFFAOYSA-N