2-bromo-5-iodobenzoic acid

• ChemBase ID: 6936
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: c1(ccc(c(c1)C(=O)O)Br)I
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H4BrIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: QPKKBDSNZFSSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-iodobenzoic acid
• IUPAC Traditional name: 2-bromo-5-iodobenzoic acid
• Synonyms: 2-Bromo-5-iodobenzoic acid; 2-Bromo-5-iodobenzoic acid; 2-溴-5-碘苯甲酸

Database IDs

• CAS Number: 25252-00-0
• EC Number: 000-000-0
• MDL Number: MFCD00079716
• PubChem SID: 160970243; 24884730
• PubChem CID: 2735572

CALCULATED PROPERTIES

• Acid pKa: 3.1176546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9742804
• LogD (pH = 7.4): -0.13031587
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.130373 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175 °C; 174 - 176°C; 174-176°C; 174-176°C
• Hydrophobicity(logP): 3.353

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; 26-37
• 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%; 99%
• Linear Formula: BrC6H3(I)CO2H

DETAILS

Sigma Aldrich - 665339

Packaging
1, 10 g in glass bottle