2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile

• ChemBase ID: 40010
• Molecular Formular: C13H8FNOS
• Molecular Mass: 245.2721232
• Monoisotopic Mass: 245.0310631
• SMILES: c1(C(=O)c2c(F)cccc2)sc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(s1)C(=O)c1ccccc1F
• InChI: InChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2
• InChIKey: RLRKKMNSIAYGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
• IUPAC Traditional name: 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
• Synonyms: 2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile; 2-5-(2-Fluorobenzoyl)thien-2ylacetonitrile; 2-(Cyanomethyl)-5-(2-fluorobenzoyl)thiophene 97%

Database IDs

• CAS Number: 303144-50-5
• MDL Number: MFCD00664551
• PubChem SID: 162044773
• PubChem CID: 2774431

CALCULATED PROPERTIES

• Acid pKa: 11.861115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3163185
• LogD (pH = 7.4): 3.3163037
• Log P: 3.3163188
• Molar Refractivity: 63.8108 cm^3
• Polarizability: 23.862608 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

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

Product Information

• Purity: >95%