2-methyl-5-nitro-1,3-benzothiazole

• ChemBase ID: 147621
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: Cc1nc2cc(ccc2s1)[N+](=O)[O-]
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
• InChIKey: VEWGTWPJKSPGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-5-nitro-1,3-benzothiazole
• Synonyms: 2-Methyl-5-nitrobenzothiazole; 2-甲基-5-硝基苯并噻唑

Database IDs

• CAS Number: 2941-66-4
• MDL Number: MFCD00602735
• PubChem SID: 162241808; 24878853
• PubChem CID: 76251

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1765056
• LogD (pH = 7.4): 2.1765206
• Log P: 2.1765206
• Molar Refractivity: 47.8899 cm^3
• Polarizability: 19.264421 Å^3
• Polar Surface Area: 56.03 Å^2

PROPERTIES

Physical Property

• Melting Point: 132-134°C; 134-137 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2S

DETAILS

Sigma Aldrich - 545821

Packaging
5 g in glass bottle