2-iodo-3-methylbenzoic acid

• ChemBase ID: 8662
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: c1cc(c(c(c1)C(=O)O)I)C
• Canonical SMILES: OC(=O)c1cccc(c1I)C
• InChI: InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: PZUXUOZSSYKAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-methylbenzoic acid
• IUPAC Traditional name: 2-iodo-3-methylbenzoic acid
• Synonyms: 2-Iodo-3-methylbenzoic acid; 2-Iodo-3-methylbenzoic acid; 2-Iodo-m-toluic acid; 2-碘-3-甲基苯甲酸

Database IDs

• CAS Number: 108078-14-4
• EC Number: 000-000-0
• MDL Number: MFCD00079764
• Beilstein Number: 2439521
• PubChem SID: 24879870; 160971969
• PubChem CID: 2759365

CALCULATED PROPERTIES

• Acid pKa: 3.3052795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8953508
• LogD (pH = 7.4): -0.3517827
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.699102 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153 °C(lit.); 150-153°C; 150-153°C
• Hydrophobicity(logP): 2.595

Safety Information

• Storage Warning: LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: IC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 560499

Packaging
1, 5 g in glass bottle