3-bromothiophene-2-carbaldehyde

• ChemBase ID: 39886
• Molecular Formular: C5H3BrOS
• Molecular Mass: 191.04572
• Monoisotopic Mass: 189.90879772
• SMILES: c1(c(ccs1)Br)C=O
• Canonical SMILES: O=Cc1sccc1Br
• InChI: InChI=1S/C5H3BrOS/c6-4-1-2-8-5(4)3-7/h1-3H
• InChIKey: BCZHCWCOQDRYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-bromothiophene-2-carbaldehyde
• Synonyms: 3-Bromothiophene-2-carboxaldehyde; 3-Bromo-2-thiophenecarbaldehyde; 3-bromothiophene-2-carbaldehyde; 3-Bromo-2-formylthiophene; 3-Bromothiophene-2-carboxaldehyde; 3-broMo-2-thiophene carboxaldehyde; 3-溴噻吩-2-甲醛; 3-溴噻吩-2-羰醛

Database IDs

• CAS Number: 930-96-1
• EC Number: 000-000-0
• MDL Number: MFCD00126680
• Beilstein Number: 109757
• PubChem SID: 161003193
• PubChem CID: 2797079

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: 13.932575 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-113°C/10mm; 110-113°C/10mm; 91 °C @ 3mm Hg; 91°C/3mm
• Flash Point: 110 °C; 230 °F
• Density: 1.755 g/mL at 25 °C
• Refractive Index: 1.6377; n20/D 1.635

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: > 95%; >95%; 94%; 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C5H3BrOS

DETAILS

Sigma Aldrich - 716553

Packaging
1 g in glass bottle