4,5-dibromothiophene-2-carbaldehyde

• ChemBase ID: 283454
• Molecular Formular: C5H2Br2OS
• Molecular Mass: 269.94178
• Monoisotopic Mass: 267.81930968
• SMILES: c1(sc(cc1Br)C=O)Br
• Canonical SMILES: O=Cc1sc(c(c1)Br)Br
• InChI: InChI=1S/C5H2Br2OS/c6-4-1-3(2-8)9-5(4)7/h1-2H
• InChIKey: CHRAVDVWAPGZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromothiophene-2-carbaldehyde
• IUPAC Traditional name: 4,5-dibromothiophene-2-carbaldehyde
• Synonyms: 4,5-dibromothiophene-2-carbaldehyde; 4,5-Dibromothiophene-2-carboxaldehyde; 4,5-二溴噻吩-2-甲醛

Database IDs

• CAS Number: 38071-22-6
• MDL Number: MFCD00225242
• PubChem SID: 180668985
• PubChem CID: 813164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3021307
• LogD (pH = 7.4): 3.3021307
• Log P: 3.3021307
• Molar Refractivity: 43.9374 cm^3
• Polarizability: 17.15358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C
• Hydrophobicity(logP): 2.879

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: 95%; 98%