1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 59715
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: n1csc2c1ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
• InChIKey: DMPZJACLHDWUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 1,3-benzothiazole-6-carboxylic acid
• Synonyms: 1,3-Benzothiazole-6-carboxylic acid; 1,3-Benzothiazole-6-carboxylic acid, tech; benzo[d]thiazole-6-carboxylic acid; Benzothiazole-6-carboxylic acid; BENZOTHIAZOLE-6-CARBOXYLIC ACID; 苯并噻唑-6-羧酸

Database IDs

• CAS Number: 3622-35-3
• MDL Number: MFCD00111651
• PubChem SID: 162064478; 24877741
• PubChem CID: 601670

CALCULATED PROPERTIES

• Acid pKa: 3.623501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1065095
• LogD (pH = 7.4): -1.5654472
• Log P: 1.662602
• Molar Refractivity: 44.3849 cm^3
• Polarizability: 17.965483 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-251 °C(lit.); 245-251°C; 245-251°C
• Partition Coefficient: 1.682

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C8H5NO2S

DETAILS

Sigma Aldrich - 530336

Application
Basic starter on benzothiazole synthesis.1
Packaging
25 g in glass bottle