4-chloro-1,3-benzothiazol-2-aminium bromide

• ChemBase ID: 301984
• Molecular Formular: C7H5BrClN2S
• Molecular Mass: 264.55
• Monoisotopic Mass: 262.90453385
• SMILES: c1cc2c(c(c1)Cl)nc(s2)[NH2+].[Br-]
• Canonical SMILES: Clc1cccc2c1nc(s2)[NH2+].[Br-]
• InChI: InChI=1S/C7H5ClN2S.BrH/c8-4-2-1-3-5-6(4)10-7(9)11-5;/h1-3H,(H2,9,10);1H
• InChIKey: DXXACNSRSDYMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazol-2-aminium bromide
• IUPAC Traditional name: 4-chloro-1,3-benzothiazol-2-aminium bromide
• Synonyms: 2-Amino-4-chlorobenzothiazole hydrobromide; 2-氨基-4-氯苯并噻唑 氢溴酸盐 97%

Database IDs

• CAS Number: 27058-83-9
• EC Number: 248-194-8
• MDL Number: MFCD00035186

CALCULATED PROPERTIES

• Acid pKa: 16.43148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5668168
• LogD (pH = 7.4): 2.5727642
• Log P: 2.5728405
• Molar Refractivity: 56.338 cm^3
• Polarizability: 18.985937 Å^3
• Polar Surface Area: 40.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242°C

Safety Information

• RTECS: DL1670000
• 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: 97%