3-chloro-1,2-benzothiazole

• ChemBase ID: 83673
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: n1c(c2c(cccc2)s1)Cl
• Canonical SMILES: Clc1nsc2c1cccc2
• InChI: InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
• InChIKey: BCPVKLRBQLRWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2-benzothiazole
• IUPAC Traditional name: 3-chloro-1,2-benzothiazole
• Synonyms: 3-Chlorobenzo[d]isothiazole; 3-Chloro-1,2-benzisothiazole; 3-Chloro-1,2-benzisothiazole; 3-chlorobenzo[d]isothiazole; 3-氯-1,2-苯代异噻唑

Database IDs

• CAS Number: 7716-66-7
• EC Number: 000-000-0
• MDL Number: MFCD00673254
• Beilstein Number: 119370
• PubChem SID: 162070790
• PubChem CID: 598190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8626635
• LogD (pH = 7.4): 2.862664
• Log P: 2.862664
• Molar Refractivity: 44.0994 cm^3
• Polarizability: 17.584244 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 38 - 40°C; 38-39°C; 38-39°C
• Boiling Point: 80-86°C/0.75mm; 80-86°C/0.75mm
• Hydrophobicity(logP): 3.027

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%