methyl 4,5-dibromothiophene-2-carboxylate

• ChemBase ID: 42877
• Molecular Formular: C6H4Br2O2S
• Molecular Mass: 299.96776
• Monoisotopic Mass: 297.82987437
• SMILES: c1(sc(c(c1)Br)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)Br)Br
• InChI: InChI=1S/C6H4Br2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,1H3
• InChIKey: URPMSPAEAVFKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dibromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dibromothiophene-2-carboxylate
• Synonyms: Methyl 4,5-dibromo-2-thiophenecarboxylate; 4,5-Dibromothiophene-2-carboxylic acid methyl ester; Methyl 4,5-dibromothiophene-2-carboxylate; 4,5-二溴噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 62224-24-2
• MDL Number: MFCD00831688
• PubChem SID: 162047640
• PubChem CID: 2727707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5931053
• LogD (pH = 7.4): 3.5931053
• Log P: 3.5931053
• Molar Refractivity: 49.3787 cm^3
• Polarizability: 19.716486 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81°C; 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 97%