methyl 2-iodo-5-methylbenzoate

• ChemBase ID: 38384
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: C(=O)(c1c(ccc(c1)C)I)OC
• Canonical SMILES: COC(=O)c1cc(C)ccc1I
• InChI: InChI=1S/C9H9IO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
• InChIKey: DHYMLHOXGMUIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-iodo-5-methylbenzoate
• IUPAC Traditional name: methyl 2-iodo-5-methylbenzoate
• Synonyms: 2-Iodo-5-methylbenzoic acid methyl ester

Database IDs

• CAS Number: 103440-52-4
• MDL Number: MFCD12198129
• PubChem SID: 161001691
• PubChem CID: 14263946

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: 21.720415 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%