4-bromothiophene-2-carbaldehyde

• ChemBase ID: 11792
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: c1(cc(sc1)C=O)Br
• Canonical SMILES: Brc1cc(sc1)C=O
• InChI: InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H
• InChIKey: PDONIKHDXYHTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromothiophene-2-carbaldehyde
• Synonyms: 4-Bromo-2-thiophenecarboxaldehyde; 4-Bromo-2-formylthiophene; 4-Bromothiophene-2-carboxaldehyde; 4-Bromo-2-thiophene carboxaldehyde; 4-Bromo-2-thiophenecarboxaldehyde; 4-Bromothiophene-2-carboxaldehyde; 4-溴-2-噻吩甲醛; 4-溴噻酚-2-甲醛

Database IDs

• CAS Number: 18791-75-8
• EC Number: 242-577-3
• MDL Number: MFCD00005431
• Beilstein Number: 108455
• PubChem SID: 24851115; 160975099; 24857105
• PubChem CID: 87792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.367382
• LogD (pH = 7.4): 2.367382
• Log P: 2.367382
• Molar Refractivity: 37.1547 cm^3
• Polarizability: 13.930718 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.); 44-48°C; 44-48°C
• Boiling Point: 114-115 °C/11 mmHg(lit.); 114-115°C/11mm; 114-115°C/11mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Moisture Sensitive/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: ≥90% (GC); 90%; 96%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C5H3BrOS

DETAILS

Sigma Aldrich - 283452

Packaging
5, 25 g in glass bottle