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Basic Information
CAS No.: 85598-49-8
Name: 4-Bromo-2-nitrothiophene
Molecular Structure:
Molecular Structure of 85598-49-8 (4-Bromo-2-nitrothiophene)
Formula: C4H2BrNO2S
Molecular Weight: 208.035
Synonyms: QC-6751;4-bromo-2-nitro-thiophene;Thiophene,4-bromo-2-nitro;4-Brom-2-nitro-thiophen;bromo-4 nitro-2 thiophene;
Density: 1.945 g/cm3
Melting Point: 46-70 °C
Boiling Point: 257.6 °C at 760 mmHg
Flash Point: 109.6 °C
PSA: 74.06000
LogP: 2.94200
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Specification

The CAS register number of 4-Bromo-2-nitrothiophene is 85598-49-8. The systematic name about this chemical is 4-bromo-2-nitro-thiophene. The molecular formula about this chemical is C4H2BrNO2S and molecular weight is 208.03.

Physical properties about 4-Bromo-2-nitrothiophene are: (1)ACD/LogP: 2.17; (2)ACD/LogD (pH 5.5): 2.17; (3)ACD/LogD (pH 7.4): 2.17; (4)#H bond acceptors: 3; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 74.06Å2; (7)Index of Refraction: 1.647; (8)Molar Refractivity: 38.87 cm3; (9)Molar Volume: 106.9 cm3; (10)Polarizability: 15.41x10-24cm3; (11)Surface Tension: 59 dyne/cm; (12)Flash Point: 109.6 °C; (13)Enthalpy of Vaporization: 47.51 kJ/mol; (14)Boiling Point: 257.6 °C at 760 mmHg; (15)Vapour Pressure: 0.0232 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(Br)cs1
(2)InChI: InChI=1/C4H2BrNO2S/c5-3-1-4(6(7)8)9-2-3/h1-2H
(3)InChIKey: IIUDHAXXFFPBFD-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C4H2BrNO2S/c5-3-1-4(6(7)8)9-2-3/h1-2H
(5)Std. InChIKey: IIUDHAXXFFPBFD-UHFFFAOYSA-N