2-iodo-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 293619
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: O=C(O)c1ccc(C(F)(F)F)cc1I
• Canonical SMILES: OC(=O)c1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
• InChIKey: WCLYLTXCKMZNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-iodo-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-Iodo-4-(trifluoromethyl)benzoic acid; 2-Iodo-4-(trifluoromethyl)benzoic acid; 2-碘-4-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 54507-44-7
• MDL Number: MFCD06408817
• PubChem SID: 180679150
• PubChem CID: 16244090

CALCULATED PROPERTIES

• Acid pKa: 3.273202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2293664
• LogD (pH = 7.4): 0.005981705
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.63402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%