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Cas Database

Name	2-Nitrothiophene	EINECS	210-190-9
CAS No.	609-40-5	Density	1.422 g/cm³
PSA	74.06000	LogP	2.17950
Solubility	N/A	Melting Point	43-45 °C(lit.)
Formula	C₄H₃NO₂S	Boiling Point	224.5 °C at 760 mmHg
Molecular Weight	129.139	Flash Point	93.9 °C
Transport Information	N/A	Appearance	white to light yellow crystal powder
Safety	24/25-36-26	Risk Codes	68-36/37/38-20/21/22
Molecular Structure		Hazard Symbols	Xn
Synonyms	Thiophene, 2-nitro-;2-Nitrothiophene 85%;2-Nitro thiophene;	Article Data	36

2-Nitrothiophene Synthetic route

: 188290-36-0
thiophene

: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
With Vilsmeier reagent; potassium nitrate In neat (no solvent) at 100℃; under 1500.15 Torr; Reagent/catalyst; Temperature; Microwave irradiation;	88%
With sodium nitrite for 0.0333333h; Reagent/catalyst; Microwave irradiation;	85%
With nitric acid; acetic anhydride In acetic acid at 20℃; for 2.5h; Nitration;	81%

: 2786-07-4
2-thienyl lithium

: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
With dinitrogen tetraoxide In tetrahydrofuran -190 deg C -> room temperature;	76%

: 188290-36-0
thiophene

A: 822-84-4
3-nitrothiophene

B: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
With (NH4)2Ce(NO3)5; acetic anhydride at 25℃; for 17h;	A 12% B 58%
With nitric acid In acetic anhydride; acetic acid at 10℃; for 2h; Yield given. Yields of byproduct given;
durch Nitrierung;
With molecular sieve; nitric acid; acetic anhydride for 0.5h; Yield given; Yields of byproduct given. Title compound not separated from byproducts;
With nitric acid; acetic anhydride

: 13195-50-1
2-bromo-5-nitrothiophene

A: 609-40-5
2-nitrothiophene

B: 41085-77-2
2,2'-dinitro-5,5'-dithienyl

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; palladium diacetate In toluene at 105℃; for 5h;	A 28% B 58%
With tetrabutylammonium perchlorate In N,N-dimethyl-formamide Pt cathode; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 6165-68-0
thiophene boronic acid

: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
With ammonium nitrate; trifluoroacetic anhydride In acetonitrile at -35℃; for 4h; Nitration; Ipso-nitration;	23%

: 188290-36-0
thiophene

: 591-09-3
nitro acetate

: 609-40-5
2-nitrothiophene

: 188290-36-0
thiophene

A: 609-40-5
2-nitrothiophene

B: 59434-05-8
2,5-dinitrothiophene

Conditions

Conditions	Yield
With nitric acid Beim Durchleiten eines mit Thiophendampf beladenen Luftstromes;
With nitric acid

: 6277-18-5
2-iodo-5-nitrothiophene

A: 609-40-5
2-nitrothiophene

B: 41085-77-2
2,2'-dinitro-5,5'-dithienyl

Conditions

Conditions	Yield
With tetrabutylammonium perchlorate In N,N-dimethyl-formamide Pt cathode; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

: 77998-65-3
2-nitro-5-trimethylsilylthiophene

: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
In sulfuric acid; acetic acid at 50℃;
In sulfuric acid; acetic acid at 50℃; Rate constant; 1.) other solvents, 2.) k (excit.);
With sodium methylate In methanol at 50℃; Rate constant; deuterium isotope effect;

: 188290-36-0
thiophene

: 7697-37-2
nitric acid

: 108-24-7
acetic anhydride

: 64-19-7
acetic acid

: 609-40-5
2-nitrothiophene

Conditions

Conditions	Yield
at 10℃;

2-Nitrothiophene Consensus Reports

Reported in EPA TSCA Inventory.

2-Nitrothiophene Specification

The 2-Nitrothiophene is an organic compound with the formula C₄H₃NO₂S. The IUPAC name of this chemical is 2-nitrothiophene. With the CAS registry number 609-40-5, it is also named as Thiophene, 2-nitro-. The product's categories are Thiophenes; Heterocycles; Thiophene & Benzothiophene; Thiophens; Building Blocks; Heterocyclic Building Blocks. Besides, it is a white to light yellow crystal powder, which should be stored in a closed cool and dry place. It is used in organic synthesis.

Physical properties about 2-Nitrothiophene are: (1)ACD/LogP: 1.65; (2)ACD/LogD (pH 5.5): 1.65; (3)ACD/LogD (pH 7.4): 1.65; (4)ACD/BCF (pH 5.5): 10.5; (5)ACD/BCF (pH 7.4): 10.5; (6)ACD/KOC (pH 5.5): 187.33; (7)ACD/KOC (pH 7.4): 187.33; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 74.06 Å²; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 31.18 cm³; (13)Molar Volume: 90.7 cm³; (14)Polarizability: 12.36×10^-24cm³; (15)Surface Tension: 53.9 dyne/cm; (16)Density: 1.422 g/cm³; (17)Flash Point: 93.9 °C; (18)Enthalpy of Vaporization: 44.22 kJ/mol; (19)Boiling Point: 224.5 °C at 760 mmHg; (20)Vapour Pressure: 0.136 mmHg at 25°C.

Preparation: this chemical can be prepared by thiophene. This reaction will need reagent acetic acid anhydride and copper (II)-nitrate trihydrate.

Uses of 2-Nitrothiophene: it can be used to produce 3-dichloromethyl-2-nitro-thiophene at temperature of -70 °C. It will need reagent t-BuOK and solvent tetrahydrofuran, dimethylformamide with reaction time of 1 min. The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and possible risk of irreversible effects. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1sccc1
(2)InChI: InChI=1/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
(3)InChIKey: JIZRGGUCOQKGQD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
(5)Std. InChIKey: JIZRGGUCOQKGQD-UHFFFAOYSA-N

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