Benthiavalicarb-isopropyl

Base Information

• Chemical Name: Benthiavalicarb-isopropyl
• CAS No.: 177406-68-7
• Deprecated CAS: 365564-65-4
• Molecular Formula: C18H24FN3O3S
• Molecular Weight: 381.46
• European Community (EC) Number: 605-799-5
• UNII: AJ55PMS5IT
• DSSTox Substance ID: DTXSID9058232
• Nikkaji Number: J1.648.372I
• Wikidata: Q27155585
• ChEMBL ID: CHEMBL2334743
• Mol file: 177406-68-7.mol

Synonyms:((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamic acid;1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate;benthiavalicarb;benthiavalicarb isopropyl;benthiavalicarb-isopropyl;carbamic acid, ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)-;carbamic acid, ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)-, 1-methylethyl ester;carbamic acid, (1-(((1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)-, 1-methylethyl ester, (S-(R*,S*))-;carbamic acid, n-((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)-;carbamic acid, n-((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)-, 1-methylethyl ester;flubenthiavalicarb;KIF-230

Chemical Property of Benthiavalicarb-isopropyl

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 152℃
• Refractive Index: 1.559
• Boiling Point: 550.583 °C at 760 mmHg
• PKA: 11.34±0.46(Predicted)
• Flash Point: 286.782 °C
• PSA: 108.56000
• Density: 1.223 g/cm³
• LogP: 4.55360
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 381.15224097
• Heavy Atom Count: 26
• Complexity: 506

Purity/Quality:

98% ^*data from raw suppliers

BenthiavalicarbIsopropyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Fungicides
• Canonical SMILES: CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)OC(C)C
• Isomeric SMILES: C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C