3-bromo-5-iodobenzoic acid

• ChemBase ID: 88892
• Molecular Formular: C7H4BrIO2
• Molecular Mass: 326.91393
• Monoisotopic Mass: 325.84393937
• SMILES: OC(=O)c1cc(cc(c1)I)Br
• Canonical SMILES: Brc1cc(I)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4BrIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: MKJBJYCBKXPQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-iodobenzoic acid
• IUPAC Traditional name: 3-bromo-5-iodobenzoic acid
• Synonyms: 3-Bromo-5-iodobenzoic acid; 3-Bromo-5-iodobenzoic acid; 3-溴-5-碘苯甲酸

Database IDs

• CAS Number: 188815-32-9
• MDL Number: MFCD00191851
• Beilstein Number: 3240837
• PubChem SID: 162075789; 24865503
• PubChem CID: 5182520

CALCULATED PROPERTIES

• Acid pKa: 3.8022554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6285086
• LogD (pH = 7.4): 0.06718045
• Log P: 3.3285258
• Molar Refractivity: 54.2995 cm^3
• Polarizability: 21.128016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221°C; 219-221 °C(lit.); 219-221°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store at -20°C; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 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: 97%
• Linear Formula: BrC6H3(I)CO2H

DETAILS

Sigma Aldrich - 408085

Packaging
5 g in glass bottle