3-bromo-2,5-dichlorothiophene

• ChemBase ID: 81218
• Molecular Formular: C4HBrCl2S
• Molecular Mass: 231.92574
• Monoisotopic Mass: 229.83593839
• SMILES: s1c(c(Br)cc1Cl)Cl
• Canonical SMILES: Clc1sc(c(c1)Br)Cl
• InChI: InChI=1S/C4HBrCl2S/c5-2-1-3(6)8-4(2)7/h1H
• InChIKey: PBUHOXBSIQJRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dichlorothiophene
• IUPAC Traditional name: 3-bromo-2,5-dichlorothiophene
• Synonyms: 3-Bromo-2,5-dichlorothiophene; 3-bromo-2,5-dichlorothiophene; 3-溴-2,5-二氯噻吩

Database IDs

• CAS Number: 60404-18-4
• EC Number: 000-000-0
• MDL Number: MFCD00041440
• Beilstein Number: 1306272
• PubChem SID: 162068337
• PubChem CID: 521925

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0625215
• LogD (pH = 7.4): 4.0625215
• Log P: 4.0625215
• Molar Refractivity: 38.716 cm^3
• Polarizability: 16.06307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/14mm
• Refractive Index: 1.6080

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; TECH