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13130-40-0

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Basic Information
CAS No.: 13130-40-0
Name: 2-ACETYLAMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 13130-40-0 (2-ACETYLAMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID)
Formula: C9H11NO3S
Molecular Weight: 213.257
Synonyms: 3-Thiophenecarboxylicacid, 2-acetamido-4,5-dimethyl- (8CI);
Density: 1.357g/cm3
Melting Point: 205-206 °C
Boiling Point: 413.5 °C at 760 mmHg
Flash Point: 203.9 °C
PSA: 94.64000
LogP: 2.09450
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Specification

The 3-Thiophenecarboxylicacid, 2-(acetylamino)-4,5-dimethyl-, with CAS registry number 13130-40-0, has the systematic name of 2-(acetylamino)-4,5-dimethylthiophene-3-carboxylic acid. Its molecular weight is 213.2535. And the chemical formula of this chemical is C9H11NO3S.

Physical properties of 3-Thiophenecarboxylicacid, 2-(acetylamino)-4,5-dimethyl-: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 6.78; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 69.92; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.85 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 55.48 cm3; (15)Molar Volume: 157 cm3; (16)Polarizability: 21.99×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.357 g/cm3; (19)Flash Point: 203.9 °C; (20)Enthalpy of Vaporization: 70.25 kJ/mol; (21)Boiling Point: 413.5 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-07 mmHg at 25°C.

Uses of 3-Thiophenecarboxylicacid, 2-(acetylamino)-4,5-dimethyl-: it can be used to produce 2,5,6-trimethyl-thieno[2,3-d][1,3]oxazin-4-one. This reaction will need reagent Ac2O. The reaction time is 1 hour(s).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1sc(c(c1C(=O)O)C)C)C
(2)InChI: InChI=1/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)
(3)InChIKey: INDWVNOSVBJHGZ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)
(5)Std. InChIKey: INDWVNOSVBJHGZ-UHFFFAOYSA-N