5-amino-2,4-difluorobenzoic acid

• ChemBase ID: 258774
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(c(cc(c(c1)N)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)c(cc1F)F
• InChI: InChI=1S/C7H5F2NO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: AMOPVOVLPZDNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07368848
• PubChem SID: 164314684
• PubChem CID: 21049431

CALCULATED PROPERTIES

• Acid pKa: 4.139764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28988647
• LogD (pH = 7.4): -1.9870945
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.446768 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; ca 173°C dec.
• Hydrophobicity(logP): 0.996

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%