4-(thiophen-2-yl)benzaldehyde

• ChemBase ID: 80585
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: s1c(ccc1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H8OS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-8H
• InChIKey: UECDQUOWFRTJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(thiophen-2-yl)benzaldehyde
• Synonyms: 2-(4-Formylphenyl)thiophene; 4-(Thien-2-yl)benzaldehyde; 4-(2-thienyl)benzaldehyde; 4-Thiophen-2-yl-benzaldehyde; 4-(2-Thienyl)benzaldeyde; 4-(2-噻吩基)苯甲醛

Database IDs

• CAS Number: 107834-03-7
• MDL Number: MFCD02682003
• PubChem SID: 24881686; 162067705
• PubChem CID: 736499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1101215
• LogD (pH = 7.4): 3.1101215
• Log P: 3.1101215
• Molar Refractivity: 54.6681 cm^3
• Polarizability: 21.850447 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.); 65-69°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H8OS

DETAILS

Sigma Aldrich - 597325

Packaging
1 g in glass bottle