2-N,3-diphenyl-4-N,5-N-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine

• ChemBase ID: 158009
• Molecular Formular: C17H10F6N4S
• Molecular Mass: 416.3435192
• Monoisotopic Mass: 416.05303666
• SMILES: c1ccc(cc1)/N=C\1/N(/C(=N\C(F)(F)F)/C(=N\C(F)(F)F)/S1)c1ccccc1
• Canonical SMILES: FC(/N=C\1/S/C(=N\c2ccccc2)/N(/C1=N\C(F)(F)F)c1ccccc1)(F)F
• InChI: InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H
• InChIKey: IZFZCMFMJKDHJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,3-diphenyl-4-N,5-N-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine
• IUPAC Traditional name: 2-N,3-diphenyl-4-N,5-N-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine
• Synonyms: Flubenzimin; 氟苯灭

Database IDs

• CAS Number: 37893-02-0
• EC Number: 253-703-1
• MDL Number: MFCD00078680
• PubChem SID: 24869004; 162252145
• PubChem CID: 6089962

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.0913
• LogD (pH = 7.4): 8.1024685
• Log P: 8.1026125
• Molar Refractivity: 87.5797 cm^3
• Polarizability: 33.55575 Å^3
• Polar Surface Area: 40.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: CY1202500
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H10F6N4S

DETAILS

Sigma Aldrich - 45499

Legal Information
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