[(4-fluorophenyl)(propan-2-yl)carbamoyl]formic acid

• ChemBase ID: 156939
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: CC(C)N(c1ccc(cc1)F)C(=O)C(=O)O
• Canonical SMILES: CC(N(C(=O)C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
• InChIKey: FFKNXXCOXIZLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)(propan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-fluorophenyl)(isopropyl)carbamoyl]formic acid
• Synonyms: N-(4-Fluorophenyl)-N-(1-methylethyl)oxalamic acid; Flufenacet oxalate; [(4-Fluorophenyl)(1-methylethyl)amino]oxo-acetic acid; Flufenacet OA; 2-[(4-氟苯基)(1-甲基乙基)氨基]氧代-乙酸; N-(4-氟苯基)-N-(1-甲基乙基)草酰胺酸; 氟噻草胺草酸盐; 氟噻草胺 OA

Database IDs

• CAS Number: 201668-31-7
• MDL Number: MFCD08702647
• PubChem SID: 162251076; 24860958
• PubChem CID: 16212222

CALCULATED PROPERTIES

• Acid pKa: 2.718392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8063327
• LogD (pH = 7.4): -1.5526174
• Log P: 1.9507014
• Molar Refractivity: 55.2156 cm^3
• Polarizability: 21.012781 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C11H12FNO3

DETAILS

Sigma Aldrich - 34153

Legal Information
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