methyl 3-iodo-2-methylbenzoate

• ChemBase ID: 289998
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: O=C(OC)c1cccc(I)c1C
• Canonical SMILES: Cc1c(cccc1I)C(=O)OC
• InChI: InChI=1S/C9H9IO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
• InChIKey: IPPPZCXGKFWQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-2-methylbenzoate
• IUPAC Traditional name: methyl 3-iodo-2-methylbenzoate
• Synonyms: Methyl 3-iodo-2-methylbenzoate

Database IDs

• CAS Number: 52570-33-9
• MDL Number: MFCD12923250
• PubChem SID: 180675529
• PubChem CID: 15656853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4190886
• LogD (pH = 7.4): 3.4190886
• Log P: 3.4190886
• Molar Refractivity: 56.487 cm^3
• Polarizability: 21.719213 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%