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

• ChemBase ID: 157245
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CCc1cccc(c1NC(=O)C(=O)O)C
• Canonical SMILES: CCc1cccc(c1NC(=O)C(=O)O)C
• InChI: InChI=1S/C11H13NO3/c1-3-8-6-4-5-7(2)9(8)12-10(13)11(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: SAWXESXDACFEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-6-methylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2-ethyl-6-methylphenyl)carbamoyl]formic acid
• Synonyms: N-(2-Ethyl-6-methylphenyl)-oxalamic acid; [(2-Ethyl-6-methylphenyl)amino]oxo-acetic acid; S-Metolachlor Metabolite CGA 50720; N-(2-乙基-6-甲苯基)-草氨酸; [(2-乙基-6-甲苯基)氨基]氧代-乙酸; S-异丙甲草胺代谢物 CGA 50720

Database IDs

• CAS Number: 152019-74-4
• MDL Number: MFCD10018455
• PubChem SID: 162251382
• PubChem CID: 28710564

CALCULATED PROPERTIES

• Acid pKa: 3.1326764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29655042
• LogD (pH = 7.4): -0.8154364
• Log P: 2.6419618
• Molar Refractivity: 57.3993 cm^3
• Polarizability: 21.115135 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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
• Empirical Formula (Hill Notation): C11H13NO3

DETAILS

Sigma Aldrich - 32650

Legal Information
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