(5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate

• ChemBase ID: 127962
• Molecular Formular: C23H24O4S
• Molecular Mass: 396.49926
• Monoisotopic Mass: 396.13953025
• SMILES: O=C(OCc1cc(Cc2ccccc2)oc1)[C@@H]1[C@H](/C=C\2/CCSC2=O)C1(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H](C1(C)C)/C=C\1/CCSC1=O)OCc1coc(c1)Cc1ccccc1
• InChI: InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/t19-,20-/m0/s1
• InChIKey: UGWALRUNBSBTGI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
• IUPAC Traditional name: (5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate
• Synonyms: Kadethrin; Kadethrin; 噻嗯菊酯

Database IDs

• CAS Number: 58769-20-3
• EC Number: 261-433-0
• MDL Number: MFCD16657115
• PubChem SID: 162222278; 24862217
• PubChem CID: 12940701; 71308226
• Chemspider ID: 20142266
• Wikipedia Title: Kadethrin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8158517
• LogD (pH = 7.4): 4.8158517
• Log P: 4.8158517
• Molar Refractivity: 110.9792 cm^3
• Polarizability: 42.88455 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 100 °C

Safety Information

• RTECS: GZ1266550
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/21/22-50/53; R20/21/22 R50/53
• Safety Statements: 13-60-61; S13 S60 S61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Xn, N
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H24O4S

DETAILS

Sigma Aldrich - 36139

Legal Information
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