[phenyl(propan-2-yl)carbamoyl]formic acid

• ChemBase ID: 157113
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(C)N(c1ccccc1)C(=O)C(=O)O
• Canonical SMILES: CC(N(C(=O)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
• InChIKey: HYHJOUPYTUBFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [phenyl(propan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [isopropyl(phenyl)carbamoyl]formic acid
• Synonyms: N-(1-Methylethyl)-N-(phenyl)oxalamic acid; [(1-Methylethyl)phenylamino]oxo-acetic acid; Propachlor OA; N-(1-甲基乙基)-N-(苯基)草氨酸; [(1-甲基乙基)苯基氨基]氧代-乙酸; 毒草胺 OA

Database IDs

• CAS Number: 70628-36-3
• MDL Number: MFCD08702645
• Beilstein Number: 8762695
• PubChem SID: 24860954; 162251250
• PubChem CID: 155385

CALCULATED PROPERTIES

• Acid pKa: 3.051232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6300693
• LogD (pH = 7.4): -1.6633104
• Log P: 1.8079994
• Molar Refractivity: 54.9992 cm^3
• Polarizability: 21.263002 Å^3
• Polar Surface Area: 57.61 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: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C11H13NO3

DETAILS

Sigma Aldrich - 34151

Legal Information
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