2-nitrothiophene

• ChemBase ID: 8515
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: c1ccsc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccs1
• InChI: InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
• InChIKey: JIZRGGUCOQKGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrothiophene
• IUPAC Traditional name: 2-nitrothiophene
• Synonyms: 2-Nitrothiophene; 2-Nitrothiophene 85%; 2-Nitrothiophene, tech.; 2-NITROTHIOPHENE; 2-硝基噻吩

Database IDs

• CAS Number: 609-40-5
• EC Number: 210-190-9
• MDL Number: MFCD00005425
• PubChem SID: 160971822; 24897586
• PubChem CID: 11866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8596679
• LogD (pH = 7.4): 1.8596679
• Log P: 1.8596679
• Molar Refractivity: 28.6442 cm^3
• Polarizability: 11.008229 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.); 43-45°C; 43-45°C
• Boiling Point: 224°C; 224-225 °C(lit.); 224-225°C; 224-225°C
• Flash Point: 201 °F; 94 °C; 94°C(201°F)
• Density: 1.3644

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive
• RTECS: XN0030000
• German water hazard class: 3
• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 80%; 85%; tech. 85%
• Grade: technical grade
• Impurities: 15% 3-nitrothiophene
• Empirical Formula (Hill Notation): C4H3NO2S

DETAILS

MP Biomedicals - 05205551

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N27004

Packaging
10, 25 g in glass bottle