ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate

• ChemBase ID: 157057
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: CCOC(=O)Cn1c2c(cccc2Cl)sc1=O
• Canonical SMILES: CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2
• InChI: InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3
• InChIKey: WQRCEBAZAUAUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate
• IUPAC Traditional name: benazolin-ethyl
• Synonyms: 4-Chloro-2-oxo-3(2H)-benzothiazoleacetic acid ethyl ester; Ethyl-4-chlor-2-oxo-benzothiazolinacetat; Benazolin-ethyl ester; 4-氯-2-氧-3(2H)-苯并噻唑乙酸乙酯; 4-氯-2-氧-苯并噻唑啉乙酸乙酯; 草除灵乙酯

Database IDs

• CAS Number: 25059-80-7
• EC Number: 246-591-0
• MDL Number: MFCD00143653
• Beilstein Number: 753659
• PubChem SID: 24862820; 162251194
• PubChem CID: 3034351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4383106
• LogD (pH = 7.4): 2.4383106
• Log P: 2.4383106
• Molar Refractivity: 66.2305 cm^3
• Polarizability: 25.804167 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DL0880000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H10ClNO3S

DETAILS

Sigma Aldrich - 31227

Legal Information
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