2-chloro-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 43724
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: n1c(sc2c1ccc(C(=O)O)c2)Cl
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H4ClNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
• InChIKey: QLAKWSXVXQRGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-chloro-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-Chloro-6-benzothiazolecarboxylic acid; 2-Chloro-1,3-benzothiazole-6-carboxylic acid

Database IDs

• CAS Number: 3855-95-6
• MDL Number: MFCD08689736
• PubChem SID: 162048487
• PubChem CID: 18511584

CALCULATED PROPERTIES

• Acid pKa: 3.862232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0429155
• LogD (pH = 7.4): -0.54764295
• Log P: 2.685069
• Molar Refractivity: 49.4108 cm^3
• Polarizability: 20.001892 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 221 °C; 220-221°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%