5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole

• ChemBase ID: 158134
• Molecular Formular: C5H5Cl3N2OS
• Molecular Mass: 247.53
• Monoisotopic Mass: 245.91881683
• SMILES: CCOc1nc(ns1)C(Cl)(Cl)Cl
• Canonical SMILES: CCOc1snc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
• InChIKey: KQTVWCSONPJJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
• IUPAC Traditional name: koban
• Synonyms: 5-Ethoxy-3-trichloromethyl-1,2,4-thiadiazole; Ethazol; Etridiazole; 5-乙氧基-3-三氯甲基-1,2,4-噻二唑; 氯唑灵; 土菌灵

Database IDs

• CAS Number: 2593-15-9
• EC Number: 219-991-8
• MDL Number: MFCD00071812
• PubChem SID: 24867919; 162252270; 24861157
• PubChem CID: 17432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2424092
• LogD (pH = 7.4): 3.2424092
• Log P: 3.2424092
• Molar Refractivity: 51.9038 cm^3
• Polarizability: 19.383394 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 154 °C; 309.2 °F

Safety Information

• RTECS: XI3875000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21/22-23-40-50/53
• Safety Statements: 36/37-38-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H331-H351-H410
• GHS Precautionary statements: P261-P273-P280-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C5H5Cl3N2OS

DETAILS

Sigma Aldrich - 34340

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH