ethyl 2-(5-chloro-1H-indazol-3-yl)acetate

• ChemBase ID: 70395
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: C(=O)(Cc1n[nH]c2c1cc(cc2)Cl)OCC
• Canonical SMILES: CCOC(=O)Cc1n[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: GLPZEHFBLBYFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloro-1H-indazol-3-yl)acetate
• IUPAC Traditional name: ethychlozate
• Synonyms: Ethyl 2-(5-chloro-1H-indazol-3-yl)acetate; Ethyl 5-chloro-1H-indazole-3-acetate; Ethychlozate; 5-氯-1H-吲唑-3-乙酸乙酯; 吲熟酯

Database IDs

• CAS Number: 27512-72-7
• MDL Number: MFCD00056935
• PubChem SID: 162036114; 24860867
• PubChem CID: 119653

CALCULATED PROPERTIES

• Acid pKa: 12.296842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.426646
• LogD (pH = 7.4): 2.4266474
• Log P: 2.426653
• Molar Refractivity: 61.3312 cm^3
• Polarizability: 24.638134 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: NK7755000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H11ClN2O2

DETAILS

Sigma Aldrich - 34085

Legal Information
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