2-bromo-5-nitro-1,3-thiazole

• ChemBase ID: 66698
• Molecular Formular: C3HBrN2O2S
• Molecular Mass: 209.02124
• Monoisotopic Mass: 207.89421028
• SMILES: s1c(ncc1[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cnc(s1)Br
• InChI: InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H
• InChIKey: ANIJFZVZXZQFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitro-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-nitro-1,3-thiazole
• Synonyms: 2-Bromo-5-nitrothiazole; 2-Bromo-5-nitro-1,3-thiazole; 2-Bromo-5-nitrothiazole; 2-溴-5-硝基噻唑

Database IDs

• CAS Number: 3034-48-8
• EC Number: 221-226-8
• MDL Number: MFCD00005317
• Beilstein Number: 4856
• PubChem SID: 24891992; 162032435
• PubChem CID: 18211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8020859
• LogD (pH = 7.4): 1.8020859
• Log P: 1.8020859
• Molar Refractivity: 34.3716 cm^3
• Polarizability: 13.502147 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.603367

PROPERTIES

Physical Property

• Melting Point: 85-88 °C (dec.)(lit.); 85-88(dec.)°C; 85-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• RTECS: XJ2986000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Impurities: <2% acetic acid
• Empirical Formula (Hill Notation): C3HBrN2O2S

DETAILS

Sigma Aldrich - B74372

Packaging
1, 5 g in glass bottle