methyl 2-iodo-5-nitrobenzoate

• ChemBase ID: 291531
• Molecular Formular: C8H6INO4
• Molecular Mass: 307.04201
• Monoisotopic Mass: 306.93415568
• SMILES: O=C(OC)c1cc([N+](=O)[O-])ccc1I
• Canonical SMILES: COC(=O)c1cc(ccc1I)[N+](=O)[O-]
• InChI: InChI=1S/C8H6INO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
• InChIKey: INEMMZILZDRYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodo-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-iodo-5-nitrobenzoate
• Synonyms: Methyl 2-iodo-5-nitrobenzoate

Database IDs

• CAS Number: 112239-00-6
• MDL Number: MFCD12172544
• PubChem SID: 180677062
• PubChem CID: 11415548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8456514
• LogD (pH = 7.4): 2.8456514
• Log P: 2.8456514
• Molar Refractivity: 57.7663 cm^3
• Polarizability: 22.118883 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%