2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

• ChemBase ID: 157040
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: c1cc2c(c(c1)Cl)n(c(=O)s2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)sc2c1c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
• InChIKey: HYJSGOXICXYZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid
• IUPAC Traditional name: benazolin
• Synonyms: (4-Chloro-2-oxobenzothiazolin-3-yl)acetic acid; Benazolin; (4-氯-2-氧代苯并噻唑啉-3-基)乙酸; 草除灵

Database IDs

• CAS Number: 3813-05-6
• EC Number: 223-297-0
• MDL Number: MFCD00057102
• Beilstein Number: 749788
• PubChem SID: 162251177; 24860183
• PubChem CID: 19662

CALCULATED PROPERTIES

• Acid pKa: 3.0961146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43862504
• LogD (pH = 7.4): -1.5263988
• Log P: 1.9356085
• Molar Refractivity: 56.7128 cm^3
• Polarizability: 21.921312 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AF9700000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-52/53
• Safety Statements: 22-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H412
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C9H6ClNO3S

DETAILS

Sigma Aldrich - 31038

Legal Information
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