(2E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 40567
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: s1c(ccc1Cl)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C9H10ClNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
• InChIKey: LURWBHIWFVQYPC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-(5-Chloro-2-thienyl)-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD03617978
• PubChem SID: 162045330
• PubChem CID: 5399146

CALCULATED PROPERTIES

• Acid pKa: 16.15881
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9997475
• LogD (pH = 7.4): 2.5440524
• Log P: 2.5581434
• Molar Refractivity: 55.6676 cm^3
• Polarizability: 21.116983 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%