2-amino-4,5-difluorobenzoic acid

• ChemBase ID: 14977
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: C(=O)(O)c1c(N)cc(c(c1)F)F
• Canonical SMILES: OC(=O)c1cc(F)c(cc1N)F
• InChI: InChI=1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-difluorobenzoic acid
• IUPAC Traditional name: 2-amino-4,5-difluorobenzoic acid
• Synonyms: 2-Amino-4,5-difluorobenzoic acid; 4,5-Difluoroanthranilic acid; 2-Amino-4,5-difluorobenzoic acid; 2-Amino-4,5-difluorobenzoic acid; 4,5-Difluoroanthranilic acid; 4,5-二氟邻氨基苯甲酸; 2-氨基-4,5-二氟苯甲酸; 2-氨基-4,5-二氟苯甲酸; 4,5-二氟邻氨基苯甲酸

Database IDs

• CAS Number: 83506-93-8
• EC Number: 000-000-0
• MDL Number: MFCD00077509
• Beilstein Number: 2834162
• PubChem SID: 24846105; 160978284; 24864838
• PubChem CID: 735965

CALCULATED PROPERTIES

• Acid pKa: 4.508753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6973286
• LogD (pH = 7.4): -1.0709246
• Log P: 1.7373066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.443882 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183 °C(lit.); 181-183°C; 181-183°C; 181-185 °C; 182 - 183°C
• Hydrophobicity(logP): 1.596

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: F2C6H2(NH2)CO2H
• Empirical Formula (Hill Notation): C7H5F2NO2

DETAILS

Sigma Aldrich - 399760

Packaging
5 g in glass bottle