3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide

• ChemBase ID: 146435
• Molecular Formular: C9H8BrNO2S
• Molecular Mass: 274.13432
• Monoisotopic Mass: 272.9459115
• SMILES: c1ccc2c(c1)[n+](cs2)CC(=O)O.[Br-]
• Canonical SMILES: OC(=O)C[n+]1csc2c1cccc2.[Br-]
• InChI: InChI=1S/C9H7NO2S.BrH/c11-9(12)5-10-6-13-8-4-2-1-3-7(8)10;/h1-4,6H,5H2;1H
• InChIKey: UEINBJHBQWSAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide
• IUPAC Traditional name: 3-(carboxymethyl)-1,3-benzothiazol-3-ium bromide
• Synonyms: 3-(Carboxymethyl)benzothiazolium bromide; 3-(羰基甲基)溴化苯并噻唑

Database IDs

• CAS Number: 74385-09-4
• MDL Number: MFCD00134360
• PubChem SID: 24863120; 162240631
• PubChem CID: 13107838

CALCULATED PROPERTIES

• Acid pKa: 1.8648819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0251331
• LogD (pH = 7.4): -2.0252023
• Log P: -1.7957355
• Molar Refractivity: 48.3745 cm^3
• Polarizability: 20.09478 Å^3
• Polar Surface Area: 41.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H8BrNO2S

DETAILS

Sigma Aldrich - 371637

Packaging
10, 50 g in glass bottle