4-(thiophen-2-ylmethyl)benzaldehyde

• ChemBase ID: 101520
• Molecular Formular: C12H10OS
• Molecular Mass: 202.2722
• Monoisotopic Mass: 202.04523594
• SMILES: s1c(ccc1)Cc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H10OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,9H,8H2
• InChIKey: COVDNSXFIDXCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-(thiophen-2-ylmethyl)benzaldehyde
• Synonyms: 4-(thien-2-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 1007847-72-4
• MDL Number: MFCD13151980
• PubChem SID: 162087113
• PubChem CID: 45594297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6904235
• LogD (pH = 7.4): 3.6904235
• Log P: 3.6904235
• Molar Refractivity: 59.4231 cm^3
• Polarizability: 22.224226 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%