3-iodo-4-methoxybenzoic acid

• ChemBase ID: 8643
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: c1c(c(cc(c1)C(=O)O)I)OC
• Canonical SMILES: COc1ccc(cc1I)C(=O)O
• InChI: InChI=1S/C8H7IO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: HNJSYSWRPCCSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methoxybenzoic acid
• IUPAC Traditional name: 3-iodo-4-methoxybenzoic acid
• Synonyms: 3-Iodo-4-methoxybenzoic acid; 3-Iodo-4-methoxybenzoic acid; 3-Iodo-p-anisic acid; 3-碘-4-甲氧基苯甲酸

Database IDs

• CAS Number: 68507-19-7
• MDL Number: MFCD00017347
• PubChem SID: 160971950
• PubChem CID: 624158

CALCULATED PROPERTIES

• Acid pKa: 4.2413025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.122425
• LogD (pH = 7.4): -0.60283095
• Log P: 2.402102
• Molar Refractivity: 53.1399 cm^3
• Polarizability: 20.5449 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-241°C; 239-243 °C; 241 - 243°C; 245-248°C
• Hydrophobicity(logP): 2.906

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H7IO3

DETAILS

Sigma Aldrich - 717800

Packaging
5, 25 g in glass bottle