1-(2-amino-5-iodo-3-methylphenyl)ethan-1-one

• ChemBase ID: 45092
• Molecular Formular: C9H10INO
• Molecular Mass: 275.08627
• Monoisotopic Mass: 274.98071195
• SMILES: c1(c(c(cc(c1)I)C)N)C(=O)C
• Canonical SMILES: Ic1cc(C)c(c(c1)C(=O)C)N
• InChI: InChI=1S/C9H10INO/c1-5-3-7(10)4-8(6(2)12)9(5)11/h3-4H,11H2,1-2H3
• InChIKey: CMTQUQVDGXZSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-iodo-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-iodo-3-methylphenyl)ethanone
• Synonyms: 1-(2-Amino-5-iodo-3-methylphenyl)-1-ethanone

Database IDs

• CAS Number: 935292-72-1
• MDL Number: MFCD11113358
• PubChem SID: 162049855
• PubChem CID: 23650018

CALCULATED PROPERTIES

• Acid pKa: 16.155798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7942188
• LogD (pH = 7.4): 2.7943318
• Log P: 2.7943332
• Molar Refractivity: 59.5649 cm^3
• Polarizability: 22.126762 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%