Name: 2-AMINO-5-(4-NITROPHENYLSULFONYL)THIAZOLE
SKU: 39565-05-4

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Basic Information

Molecular Structure:
CAS No.:	39565-05-4
Name:	2-AMINO-5-(4-NITROPHENYLSULFONYL)THIAZOLE

Formula:	C₉H₇N₃O₄S₂
Molecular Weight:	285.304
Synonyms:	2-Amino-5-(4-nitrophenylsulfonyl)thiazole;2-Amino-5-(p-nitrobenzenesulfonyl)thiazole;2-Amino-5-(p-nitrophenylsulfonyl)thiazole;2-Amino-5-[(4-nitrophenyl)sulfonyl]-1,3-thiazole;2-Amino-5-[(4-nitrophenyl)sulphonyl]thiazole;NSC 77091;
EINECS:	254-515-2
Density:	1.633g/cm³
Melting Point:	222 °C
Boiling Point:	572.7 °C at 760 mmHg
Flash Point:	300.2 °C
Appearance:	yellow powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	155.49000
LogP:	3.65150

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Specification

The 5-(4-Nitrophenylsulfonyl)thiazole-2-amine, its cas register number is 39565-05-4. It also can be called as 4-Nitrophenyl-(2-aminothiazol-5-yl)sulphone and the IUPAC name about this chemical is 5-(4-Nitrophenyl)sulfonyl-1,3-thiazol-2-amine. Classification code about this chemical is Mutation data.

Physical properties about 5-(4-Nitrophenylsulfonyl)thiazole-2-amine are: (1)ACD/LogP: -0.15; (2)ACD/LogD (pH 5.5): -0.15; (3)ACD/LogD (pH 7.4): -0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.66; (7)ACD/KOC (pH 7.4): 19.67; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 132.71Å²; (12)Index of Refraction: 1.678; (13)Molar Refractivity: 65.87 cm³; (14)Molar Volume: 174.6 cm³; (15)Polarizability: 26.11x10^-24cm³; (16)Surface Tension: 80.1 dyne/cm; (17)Enthalpy of Vaporization: 85.84 kJ/mol; (18)Vapour Pressure: 4.01E-13 mmHg at 25°C

Uses of 5-(4-Nitrophenylsulfonyl)thiazole-2-amine: it can be used to react with 3-Brom-propan-sulfonsaeure-(1)-chlorid to produce 3-[5-(4-nitro-benzenesulfonyl)-thiazol-2-ylamino]-propane-1-sulfonic acid amide. The yield is about 82%.

When you are using this chemical, you should be very cautious. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin. When you are contacting with it, wear suitable gloves and eye/face protection. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CN=C(S2)N
(2)InChI: InChI=1S/C9H7N3O4S2/c10-9-11-5-8(17-9)18(15,16)7-3-1-6(2-4-7)12(13)14/h1-5H,(H2,10,11)
(3)InChIKey: GKTKCGAOXFHFTD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	178mg/kg (178mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00699,