4,5-dibromothiophene-2-carboxylic acid

• ChemBase ID: 79923
• Molecular Formular: C5H2Br2O2S
• Molecular Mass: 285.94118
• Monoisotopic Mass: 283.8142243
• SMILES: s1c(cc(c1Br)Br)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c(c1)Br)Br
• InChI: InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
• InChIKey: USFXRYVNRUMABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromothiophene-2-carboxylic acid
• IUPAC Traditional name: 4,5-dibromothiophene-2-carboxylic acid
• Synonyms: 4,5-Dibromothiophene-2-carboxylic acid; 4,5-Dibromo-2-thenoic acid; 4,5-Dibromothiophene-2-carboxylic acid; 4,5-二溴噻吩-2-甲酸

Database IDs

• CAS Number: 6324-10-3
• EC Number: 228-683-2
• MDL Number: MFCD00039682
• Beilstein Number: 135885
• PubChem SID: 162044686
• PubChem CID: 80611

CALCULATED PROPERTIES

• Acid pKa: 3.3027055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.066924
• LogD (pH = 7.4): -0.1783151
• Log P: 3.2472112
• Molar Refractivity: 44.6096 cm^3
• Polarizability: 17.763643 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227°C°C; 228-232°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: P280G-P305+P351+P338

Product Information

• Purity: 98%