3-iodo-4-methylbenzoic acid

• ChemBase ID: 21712
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: C(=O)(c1cc(c(cc1)C)I)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)I)C
• InChI: InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: LDDHMKANNXWUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methylbenzoic acid
• IUPAC Traditional name: 3-iodo-4-methylbenzoic acid
• Synonyms: 3-Iodo-4-methylbenzoic acid; 3-Iodo-4-methylbenzoic acid; 4-Carboxy-2-iodotoluene; 3-Iodo-p-toluic acid; 3-碘-4-甲基苯甲酸

Database IDs

• CAS Number: 82998-57-0
• MDL Number: MFCD00010392
• Beilstein Number: 2436216
• PubChem SID: 24856837; 160985019
• PubChem CID: 621640

CALCULATED PROPERTIES

• Acid pKa: 4.1491427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7062644
• LogD (pH = 7.4): 0.0057873703
• Log P: 3.0731945
• Molar Refractivity: 51.7179 cm^3
• Polarizability: 19.695335 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 206-210°C; 210-212 °C(lit.); 210-212°C
• Hydrophobicity(logP): 3.305

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 278858

Packaging
5, 25 g in glass bottle