4-(4-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 26251
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)
• InChIKey: RIKJWJIWXCUKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(4-nitrophenyl)-1,3-thiazole 97%; 2-Amino-4-(4-nitrophenyl)thiazole; 4-(4-Nitrophenyl)-1,3-thiazol-2-amine; 4-(4-硝基苯基)-1,3-噻唑-2-胺

Database IDs

• CAS Number: 2104-09-8
• MDL Number: MFCD00170222
• PubChem SID: 24884358; 160989558
• PubChem CID: 16420

CALCULATED PROPERTIES

• Acid pKa: 16.694471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4451833
• LogD (pH = 7.4): 2.460227
• Log P: 2.4604225
• Molar Refractivity: 57.529 cm^3
• Polarizability: 22.059523 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-287 °C
• Partition Coefficient: 2.023

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ2860000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 91%; 96%
• Empirical Formula (Hill Notation): C9H7N3O2S

DETAILS

Sigma Aldrich - 658499

Packaging
10 g in glass bottle