[(ethoxymethyl)(2-ethyl-6-methylphenyl)carbamoyl]formic acid

• ChemBase ID: 157125
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCc1cccc(c1N(COCC)C(=O)C(=O)O)C
• Canonical SMILES: CCOCN(c1c(C)cccc1CC)C(=O)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
• InChIKey: OTKTUNJJKYTOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(ethoxymethyl)(2-ethyl-6-methylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [ethoxymethyl(2-ethyl-6-methylphenyl)carbamoyl]formic acid
• Synonyms: N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)oxalamic acid; [(Ethoxymethyl)(2-ethyl-6-methylphenyl)amino]oxo-acetic acid; Acetochlor OA; N-(乙氧基甲基)-N-(2-乙基-6-甲基苯基)草酰胺酸; [(乙氧基甲基)(2-乙基-6-甲基苯基)胺基]-氧代-乙酸; 乙草胺草酰胺酸

Database IDs

• CAS Number: 194992-44-4
• MDL Number: MFCD09265281
• PubChem SID: 24860944; 162251262
• PubChem CID: 15842091

CALCULATED PROPERTIES

• Acid pKa: 3.1644037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59178007
• LogD (pH = 7.4): -0.52955884
• Log P: 2.9259613
• Molar Refractivity: 71.1168 cm^3
• Polarizability: 27.33617 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H19NO4

DETAILS

Sigma Aldrich - 34144

Legal Information
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