4-(thiophen-3-yl)benzaldehyde

• ChemBase ID: 41996
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: c1(c2ccc(C=O)cc2)cscc1
• Canonical SMILES: O=Cc1ccc(cc1)c1cscc1
• InChI: InChI=1S/C11H8OS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-8H
• InChIKey: MGPZYZLJJSEFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)benzaldehyde
• IUPAC Traditional name: 4-(thiophen-3-yl)benzaldehyde
• Synonyms: 4-(3-Thienyl)benzenecarbaldehyde; 4-(Thien-3-yl)benzaldehyde; 4-(3-thienyl)benzaldehyde

Database IDs

• CAS Number: 157730-74-0
• MDL Number: MFCD04039151
• PubChem SID: 162046759
• PubChem CID: 3280631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1134155
• LogD (pH = 7.4): 3.1134155
• Log P: 3.1134155
• Molar Refractivity: 54.884 cm^3
• Polarizability: 21.844358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%