3-bromo-2-(diethoxymethyl)thiophene

• ChemBase ID: 302586
• Molecular Formular: C9H13BrO2S
• Molecular Mass: 265.16732
• Monoisotopic Mass: 263.98196266
• SMILES: CCOC(c1c(ccs1)Br)OCC
• Canonical SMILES: CCOC(c1sccc1Br)OCC
• InChI: InChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3
• InChIKey: QNTDBERHEOAJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(diethoxymethyl)thiophene
• IUPAC Traditional name: 3-bromo-2-(diethoxymethyl)thiophene
• Synonyms: 3-Bromothiophene-2-carboxaldehyde diethyl acetal; 3-溴噻吩-2-羰醛 二乙基 乙缩醛

Database IDs

• CAS Number: 34042-95-0
• EC Number: 000-000-0
• MDL Number: MFCD03426030
• Beilstein Number: 1284657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.523175
• LogD (pH = 7.4): 3.523175
• Log P: 3.523175
• Molar Refractivity: 57.4161 cm^3
• Polarizability: 22.487967 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/0.9mm
• Refractive Index: 1.5240

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%