4-iodo-2-methoxybenzoic acid

• ChemBase ID: 140599
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: COc1cc(ccc1C(=O)O)I
• Canonical SMILES: COc1cc(I)ccc1C(=O)O
• InChI: InChI=1S/C8H7IO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: KKAZLRGZDIWYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methoxybenzoic acid
• IUPAC Traditional name: 4-iodo-2-methoxybenzoic acid
• Synonyms: 4-Iodo-2-methoxybenzoic acid; 4-碘-2-甲氧基苯甲酸

Database IDs

• CAS Number: 89942-34-7
• MDL Number: MFCD07780726
• PubChem SID: 162234842
• PubChem CID: 13450756

CALCULATED PROPERTIES

• Acid pKa: 3.6920912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5956546
• LogD (pH = 7.4): -0.90654045
• Log P: 2.402102
• Molar Refractivity: 53.1399 cm^3
• Polarizability: 20.53709 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 686395

Packaging
5, 25 g in glass bottle