4-(thiophen-2-ylmethyl)benzonitrile

• ChemBase ID: 101524
• Molecular Formular: C12H9NS
• Molecular Mass: 199.27156
• Monoisotopic Mass: 199.04557029
• SMILES: N#Cc1ccc(Cc2sccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C12H9NS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7H,8H2
• InChIKey: UOUAHMYNBFMCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100005-79-6
• MDL Number: MFCD11055265
• PubChem SID: 162088219
• PubChem CID: 26343649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8340175
• LogD (pH = 7.4): 3.8340175
• Log P: 3.8340175
• Molar Refractivity: 58.5607 cm^3
• Polarizability: 22.164633 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%