3,5-dibromo-4-methylbenzoic acid

• ChemBase ID: 75220
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: Brc1c(c(cc(c1)C(=O)O)Br)C
• Canonical SMILES: OC(=O)c1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: SJCBUASMFSRONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-dibromo-4-methylbenzoic acid
• Synonyms: 3,5-Dibromo-4-methylbenzoic acid; 3,5-Dibromo-p-toluic acid; 3,5-Dibromo-4-methylbenzoic acid; 3,5-二溴-4-甲基苯甲酸

Database IDs

• CAS Number: 67973-32-4
• EC Number: 000-000-0
• MDL Number: MFCD00017544
• Beilstein Number: 2577656
• PubChem SID: 162040138
• PubChem CID: 670475

CALCULATED PROPERTIES

• Acid pKa: 4.0177965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1893523
• LogD (pH = 7.4): 0.5329821
• Log P: 3.6817553
• Molar Refractivity: 53.601 cm^3
• Polarizability: 20.442047 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 242°C

Safety Information

• Storage Warning: Irritant
• 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%; 98+%