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CAS No.: | 40357-96-8 |
---|---|
Name: | 2-NITROTHIOPHENE-4-CARBOXYLIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C5H3NO4S |
Molecular Weight: | 173.14 |
Synonyms: | 2-Nitrothiophene-4-carboxylicacid;5-Nitrothiophene-3-carboxylic acid; |
Density: | 1.676 g/cm3 |
Melting Point: | 147 °C |
Boiling Point: | 367.165 °C at 760 mmHg |
Flash Point: | 175.855 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 22-24/25 |
PSA: | 111.36000 |
LogP: | 1.87770 |
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The CAS register number of 2-Nitrothiophene-4-carboxylic acid is 40357-96-8. It also can be called as 3-Thiophenecarboxylicacid, 5-nitro- and the IUPAC name about this chemical is 5-nitrothiophene-3-carboxylic acid. The molecular formula about this chemical is C5H3NO4S and the molecular weight is 173.15. It belongs to the following product categories, such as Carboxylic Acids; Thiophenes & Benzothiophenes; Carboxylic Acids; Thiophenes & Benzothiophenes and so on. When you are using it, please do not breathe dust and avoid contact with skin and eyes.
Physical properties about 2-Nitrothiophene-4-carboxylic acid are: (1)ACD/LogP: 1.48; (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: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 111.36Å2; (10)Index of Refraction: 1.66; (11)Molar Refractivity: 38.113 cm3; (12)Molar Volume: 103.284 cm3; (13)Polarizability: 15.109x10-24cm3; (14)Surface Tension: 79.127 dyne/cm; (15)Enthalpy of Vaporization: 64.744 kJ/mol; (16)Boiling Point: 367.165 °C at 760 mmHg.
Preparation: this chemical can be prepared by thiophene-3-carboxylic acid. This reaction will need reagent sulfuric acid and nitric acid. The reaction temperature is <-5 ℃.
Uses of 2-Nitrothiophene-4-carboxylic acid: it can be used to produce 2-nitrothiophene-4-carbonyl chloride at heating. This reaction will need reagent SOCl2 with reaction time of 3 hour(s). The yield is about 96%.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(csc1[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)
(3)InChIKey: VNJUNWUOAKEIKG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)
(5)Std. InChIKey: VNJUNWUOAKEIKG-UHFFFAOYSA-N