sodium [(ethoxymethyl)(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate

• ChemBase ID: 156940
• Molecular Formular: C14H20NNaO5S
• Molecular Mass: 337.36707
• Monoisotopic Mass: 337.09598803
• SMILES: CCc1cccc(c1N(COCC)C(=O)CS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: CCOCN(c1c(C)cccc1CC)C(=O)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H21NO5S.Na/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19;/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19);/q;+1/p-1
• InChIKey: OFHPZIOSKFPQRH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(ethoxymethyl)(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate
• IUPAC Traditional name: sodium [ethoxymethyl(2-ethyl-6-methylphenyl)carbamoyl]methanesulfonate
• Synonyms: 2-[(Ethoxymethyl)(2-ethyl-6-methylphenyl) amino]-2-oxo-ethanesulfonic acid sodium salt; Acetochlor ethanesulfonic acid sodium salt; Acetochlor ESA sodium salt; 2-[(乙氧基甲基)(2-乙基-6-甲基苯基)胺基]-2-氧代-乙磺酸 钠盐; 乙草胺乙磺酸 钠盐; 乙草胺乙基磺酸钠盐 钠盐

Database IDs

• CAS Number: 947601-84-5
• MDL Number: MFCD09037339
• PubChem SID: 24860945; 162251077
• PubChem CID: 23676738

CALCULATED PROPERTIES

• Acid pKa: -0.7355859
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21244882
• LogD (pH = 7.4): -0.21250814
• Log P: 2.1638901
• Molar Refractivity: 78.544 cm^3
• Polarizability: 31.367636 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C14H20NNaO5S

DETAILS

Sigma Aldrich - 34145

Legal Information
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