lithium(1+) ion 2-(1-{[2-(4-chlorophenoxy)propoxy]imino}butyl)-3-oxo-5-(thian-3-yl)cyclohex-1-en-1-olate

• ChemBase ID: 156881
• Molecular Formular: C24H31ClLiNO4S
• Molecular Mass: 471.96624
• Monoisotopic Mass: 471.18223671
• SMILES: [Li+].CCC/C(=N\OCC(C)Oc1ccc(cc1)Cl)/C1=C(CC(CC1=O)C1CCCSC1)[O-]
• Canonical SMILES: CCC/C(=N\OCC(Oc1ccc(cc1)Cl)C)/C1=C([O-])CC(CC1=O)C1CCCSC1.[Li+]
• InChI: InChI=1S/C24H32ClNO4S.Li/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17;/h7-10,16-18,27H,3-6,11-15H2,1-2H3;/q;+1/p-1
• InChIKey: LRGTYGSKTGIXOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-(1-{[2-(4-chlorophenoxy)propoxy]imino}butyl)-3-oxo-5-(thian-3-yl)cyclohex-1-en-1-olate
• IUPAC Traditional name: lithium(1+) ion 2-(1-{[2-(4-chlorophenoxy)propoxy]imino}butyl)-3-oxo-5-(thian-3-yl)cyclohex-1-en-1-olate
• Synonyms: Clefoxydim lithium salt; Profoxydim lithium salt; 泰穗 锂盐; 环苯草酮 锂盐

Database IDs

• CAS Number: 281664-76-4
• MDL Number: MFCD04112607
• PubChem SID: 162251018
• PubChem CID: 23592723

CALCULATED PROPERTIES

• Acid pKa: 4.2430096
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6556687
• LogD (pH = 7.4): 2.9315176
• Log P: 5.9388647
• Molar Refractivity: 138.0185 cm^3
• Polarizability: 49.207874 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H331
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C24H31ClLiNO4S

DETAILS

Sigma Aldrich - 33698

Legal Information
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