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| CAS No.: | 709-72-8 |
|---|---|
| Name: | 1-(3-NITROPHENYL)-2-THIOUREA |
| Molecular Structure: | |
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| Formula: | C7H7N3O2S |
| Molecular Weight: | 197.217 |
| Synonyms: | Thiourea,(3-nitrophenyl)- (9CI);Urea, 1-(m-nitrophenyl)-2-thio- (6CI,7CI,8CI);(3-Nitrophenyl)thiourea;(m-Nitrophenyl)thiourea;1-(3-Nitrophenyl)thiourea;N-(3-Nitrophenyl)thiourea;NSC 407996; |
| Density: | 1.524 g/cm3 |
| Melting Point: | 189 °C |
| Boiling Point: | 340.9 °C at 760 mmHg |
| Flash Point: | 160 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 115.96000 |
| LogP: | 2.54680 |
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Specification
The CAS register number of Thiourea,N-(3-nitrophenyl)- is 709-72-8. It also can be called as 1-(3-Nitrophenyl)thiourea and the IUPAC name about this chemical is (3-nitrophenyl)thiourea. The molecular formula about this chemical is C7H7N3O2S and the molecular weight is 197.21.
Physical properties about Thiourea,N-(3-nitrophenyl)- are: (1)ACD/LogP: 1.12; (2)ACD/LogD (pH 5.5): 1.12; (3)ACD/LogD (pH 7.4): 1.12; (4)ACD/BCF (pH 5.5): 4.16; (5)ACD/BCF (pH 7.4): 4.16; (6)ACD/KOC (pH 5.5): 96.53; (7)ACD/KOC (pH 7.4): 96.52; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 84.39 Å2; (12)Index of Refraction: 1.759; (13)Molar Refractivity: 53.23 cm3; (14)Molar Volume: 129.3 cm3; (15)Polarizability: 21.1x10-24cm3; (16)Surface Tension: 88.8 dyne/cm; (17)Density: 1.524 g/cm3; (18)Flash Point: 160 °C; (19)Enthalpy of Vaporization: 58.45 kJ/mol; (20)Boiling Point: 340.9 °C at 760 mmHg; (21)Vapour Pressure: 8.34E-05 mmHg at 25 °C.
Uses of Thiourea,N-(3-nitrophenyl)-: it can be used to produce 5-nitro-benzothiazol-2-ylamine. This reaction will need reagent of Br2 and solvent of CHCl3. The yield is about 62%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1cccc(c1)[N+]([O-])=O)N
(2)InChI: InChI=1/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)
(3)InChIKey: HQEMUQNZGCZHHN-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)
(5)Std. InChIKey: HQEMUQNZGCZHHN-UHFFFAOYSA-N