ethyl 5-bromothiophene-2-carboxylate

• ChemBase ID: 287573
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: O=C(c1ccc(Br)s1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3
• InChIKey: PZNHMXAOMDQLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromothiophene-2-carboxylate
• Synonyms: Ethyl 5-bromothiophene-2-carboxylate; 5-Bromothiophene-2-carboxylic acid ethyl ester; Ethyl 5-bromothiophene-2-carboxylate; 5-溴噻吩-2-甲酸乙酯

Database IDs

• CAS Number: 5751-83-7
• MDL Number: MFCD02683089
• PubChem SID: 180673104
• PubChem CID: 605723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1811607
• LogD (pH = 7.4): 3.1811607
• Log P: 3.1811607
• Molar Refractivity: 46.5045 cm^3
• Polarizability: 18.324587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/4mm

Safety Information

• 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%; 99%