3-iodo-5-(methoxycarbonyl)benzoic acid

• ChemBase ID: 286880
• Molecular Formular: C9H7IO4
• Molecular Mass: 306.05395
• Monoisotopic Mass: 305.9389067
• SMILES: O=C(O)c1cc(C(=O)OC)cc(I)c1
• Canonical SMILES: COC(=O)c1cc(I)cc(c1)C(=O)O
• InChI: InChI=1S/C9H7IO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: NDJVBDKXAJSYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-iodo-5-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Iodo-5-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 93116-99-5
• PubChem SID: 180672411
• PubChem CID: 15840391

CALCULATED PROPERTIES

• Acid pKa: 3.7156792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7795916
• LogD (pH = 7.4): -0.73583823
• Log P: 2.56325
• Molar Refractivity: 58.702 cm^3
• Polarizability: 22.517292 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%