ethyl 1,3-benzothiazole-2-carboxylate

• ChemBase ID: 22320
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(nc2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
• InChIKey: VLQLCEXNNGQELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-benzothiazole-2-carboxylate
• IUPAC Traditional name: ethyl 1,3-benzothiazole-2-carboxylate
• Synonyms: Ethyl 1,3-benzothiazole-2-carboxylate; Benzothiazole-2-carboxylic acid ethyl ester; 2-Benzothiazolecarboxylic acid, ethyl ester; Ethyl benzothiazole-2-carboxylate; 苯并噻唑-2-羧酸乙酯; 2-苯并噻唑羧酸乙酯; 1,3-苯并噻唑-2-羧酸乙酯

Database IDs

• CAS Number: 32137-76-1
• MDL Number: MFCD00848360
• PubChem SID: 24885611; 160985627
• PubChem CID: 640708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6513014
• LogD (pH = 7.4): 2.6513016
• Log P: 2.6513016
• Molar Refractivity: 53.3798 cm^3
• Polarizability: 21.915144 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C; 68-72 °C; 68-72°C; 69 - 71°C; 71-72°C
• Hydrophobicity(logP): 2.3

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否

Product Information

• Purity: > 95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO2S

DETAILS

Sigma Aldrich - 681040

Packaging
5 g in glass bottle