methyl 4-amino-3-fluoro-5-iodobenzoate

• ChemBase ID: 54728
• Molecular Formular: C8H7FINO2
• Molecular Mass: 295.0495532
• Monoisotopic Mass: 294.95055469
• SMILES: c1(c(cc(C(=O)OC)cc1F)I)N
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1)I)N
• InChI: InChI=1S/C8H7FINO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
• InChIKey: DABNKPUBBFHERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-fluoro-5-iodobenzoate
• IUPAC Traditional name: methyl 4-amino-3-fluoro-5-iodobenzoate
• Synonyms: 2-Fluoro-6-iodo-4-(methoxycarbonyl)aniline; Methyl 4-amino-3-fluoro-5-iodobenzoate 95+%; Methyl 4-amino-3-fluoro-5-iodobenzoate

Database IDs

• CAS Number: 1123172-01-9
• MDL Number: MFCD13176511
• PubChem SID: 162059491
• PubChem CID: 45791330

CALCULATED PROPERTIES

• Acid pKa: 15.069968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2194414
• LogD (pH = 7.4): 2.2194433
• Log P: 2.2194433
• Molar Refractivity: 56.3626 cm^3
• Polarizability: 21.05833 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%