5-bromothiophene-2-carbaldehyde

• ChemBase ID: 65737
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: c1(ccc(s1)C=O)Br
• Canonical SMILES: Brc1ccc(s1)C=O
• InChI: InChI=1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H
• InChIKey: GFBVUFQNHLUCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromothiophene-2-carbaldehyde
• Synonyms: 5-Bromothiophene-2-carbaldehyde; 5-Bromothenaldehyde; 5-Bromo-2-thiophenecarboxaldehyde; 5-Bromothiophene-2-carboxaldehyde; 5-Bromo-2-formylthiophene; 5-Bromothiophene-2-carboxaldehyde; 5-溴噻吩甲醛; 5-溴-2-噻吩甲醛; 5-溴噻酚-2-甲醛

Database IDs

• CAS Number: 4701-17-1
• EC Number: 225-176-8
• MDL Number: MFCD00005432
• Beilstein Number: 108404
• PubChem SID: 162031476; 24849240
• PubChem CID: 78428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5333781
• LogD (pH = 7.4): 2.5333781
• Log P: 2.5333781
• Molar Refractivity: 36.3146 cm^3
• Polarizability: 13.960929 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C/10mm; 104-106/10mm; 104-106°C/10mm; 105-107 °C/11 mmHg(lit.)
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C
• Density: 1.607; 1.607 g/mL at 25 °C(lit.); 1.762
• Refractive Index: 1.637; 1.6390; n20/D 1.637(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Keep Cold/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrOS

DETAILS

Sigma Aldrich - 152625

Packaging
25, 100 g in glass bottle

REFERENCES

• Starting material for synthesis of bithiophene chromophores for nonlinear optical materials: J. Org. Chem., 61, 2242 (1996).