p-Nitrophenyl-2-aminothiazol-5-ylsulphone

HCID 1535

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Basic information

CAS: 39565-05-4
Standard SMILES: Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: GKTKCGAOXFHFTD-UHFFFAOYSA-N
Molecular formula: C9H7N3O4S2
Average molar mass: 285.3 g/mol
Monoisotopic mass: 284.98779806

Names & identifiers

Preferred name: p-Nitrophenyl-2-aminothiazol-5-ylsulphone
IUPAC: 5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-amine
English name: 2-AMINO-5-(4-NITROPHENYLSULFONYL)THIAZOLE
Molecular formula: C9H7N3O4S2
Molecular weight: 285.3

Names & synonyms

p-Nitrophenyl-2-aminothiazol-5-ylsulphoneRefChem:858154254-515-239565-05-42-Amino-5-(4-nitrophenylsulfonyl)thiazole5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-amine5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-amine2-Amino-5-(p-nitrophenylsulfonyl)thiazole2-Amino-5-(p-nitrobenzenesulfonyl)thiazoleC9H7N3O4S22-Thiazolamine, 5-[(4-nitrophenyl)sulfonyl]-5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-amine

Show more names

AKOS BBS-00007959p-Nitrophenyl-2-aTIMTEC-BB SBB003002LABOTEST-BB LTBB0007485-(p-Nitrophenylsulfonyl)-2-thiazolamine5-(4-nitrophenyl)sulfonylthiazol-2-amine5-((4-nitrophenyl)sulfonyl)-2-thiazolamin

THIAZOLE, 2-AMINO-5-(p-NITROPHENYLSULFONYL)-2-Amino-5-(4-Nitrophenylsulfonyl)-ThiazoleMFCD00005327Thiazole, 2-amino-5-((p-nitrophenyl)sulfonyl)-MLS0026940115-((4-Nitrophenyl)sulfonyl)thiazol-2-amine2-Thiazolamine, 5-((4-nitrophenyl)sulfonyl)-WLN: T5N CSJ BZ DSWR DNW

Database identifiers

CAS: 39565-05-4
PubChem CID: 1535
DTXSID: DTXSID80192679
ChEMBL: CHEMBL347345
UNII: PRE5B7RF4R
EC Number: 254-515-2
Nikkaji: J24.650F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 155 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 409

Physicochemical properties

Melting point: 222 °C · 222 °C
Boiling point: 572.7 · 572.7±30.0 °C(Predicted)
Density: 1.6338 · 1.6338 (rough estimate)
refractive index: 1.632 · 1.6320 (estimate)
pka: 1.04 · 1.04±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RTECS: 2870000 · XJ2870000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

Safety data

rtecs: XJ2870000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Hazard statements: H302-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501