2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

• ChemBase ID: 148906
• Molecular Formular: C12H13F2NO3
• Molecular Mass: 257.2333264
• Monoisotopic Mass: 257.08634972
• SMILES: CCN(CC)C(=O)c1c(ccc(c1C(=O)O)F)F
• Canonical SMILES: CCN(C(=O)c1c(F)ccc(c1C(=O)O)F)CC
• InChI: InChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
• InChIKey: DYPGXWRGWRATMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
• IUPAC Traditional name: 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
• Synonyms: N,N-Diethyl-3,6-difluorophthalamic acid; N,N-二乙基-3,6-二氟氨甲酰苯甲酸

Database IDs

• CAS Number: 131401-56-4
• MDL Number: MFCD00134474
• PubChem SID: 162243077; 24863553
• PubChem CID: 688183

CALCULATED PROPERTIES

• Acid pKa: 2.5742292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9019219
• LogD (pH = 7.4): -1.5802212
• Log P: 1.927841
• Molar Refractivity: 62.116 cm^3
• Polarizability: 22.428177 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Purity: 99%
• Linear Formula: F2C6H2-2-[CON(C2H5)2]CO2H

DETAILS

Sigma Aldrich - 378291

Packaging
1 g in glass bottle