methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

• ChemBase ID: 293196
• Molecular Formular: C9H7F3INO2
• Molecular Mass: 345.0570596
• Monoisotopic Mass: 344.94736113
• SMILES: O=C(OC)c1cc(I)c(C(F)(F)F)cc1N
• Canonical SMILES: COC(=O)c1cc(I)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H7F3INO2/c1-16-8(15)4-2-6(13)5(3-7(4)14)9(10,11)12/h2-3H,14H2,1H3
• InChIKey: ILCBGAMVQYUDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
• Synonyms: Methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 872624-52-7
• MDL Number: MFCD11111107
• PubChem SID: 180678727
• PubChem CID: 53436880

CALCULATED PROPERTIES

• Acid pKa: 18.22008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6045818
• LogD (pH = 7.4): 3.6045897
• Log P: 3.6045897
• Molar Refractivity: 62.1199 cm^3
• Polarizability: 22.7653 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%