3-iodo-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 142374
• Molecular Formular: C9H7IO4
• Molecular Mass: 306.05395
• Monoisotopic Mass: 305.9389067
• SMILES: COC(=O)c1ccc(cc1I)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(cc1I)C(=O)O
• InChI: InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: AGYGRJJIWDNTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-iodo-4-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Iodo-4-(methoxycarbonyl)benzoic acid; 1-Methyl 2-iodoterephthalate; 1-甲基2-碘对苯二甲酸酯

Database IDs

• CAS Number: 299173-24-3
• MDL Number: MFCD06798132
• PubChem SID: 162236604; 24883726
• PubChem CID: 15462056

CALCULATED PROPERTIES

• Acid pKa: 3.4962385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5679594
• LogD (pH = 7.4): -0.8132552
• Log P: 2.56325
• Molar Refractivity: 58.702 cm^3
• Polarizability: 22.521587 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 90%; 95+%
• Empirical Formula (Hill Notation): C9H7IO4

DETAILS

Sigma Aldrich - 650064

Packaging
1, 10 g in glass bottle