2-chloro-6-nitro-1,3-benzothiazole

• ChemBase ID: 43054
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1c(cc2c(c1)nc(s2)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
• InChIKey: KUCSJGBXJBQHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-nitro-1,3-benzothiazole
• Synonyms: 2-Chloro-6-nitrobenzothiazole; 2-Chloro-6-nitrobenzothiazole; 2-Chloro-6-nitro-1,3-benzothiazole

Database IDs

• CAS Number: 2407-11-6; 2407/11/6
• EC Number: 219-302-0
• MDL Number: MFCD00022852
• PubChem SID: 162047817
• PubChem CID: 75476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.96747
• LogD (pH = 7.4): 2.9674702
• Log P: 2.9674702
• Molar Refractivity: 48.4751 cm^3
• Polarizability: 19.565292 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189°C; 189-195°C; 192 - 195 °C; 192-195°C
• Partition Coefficient: 2.885

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; >97%; 95%; 97%; 98%