(2E)-3-(thiophen-2-yl)prop-2-enoyl chloride

• ChemBase ID: 57148
• Molecular Formular: C7H5ClOS
• Molecular Mass: 172.632
• Monoisotopic Mass: 171.97496346
• SMILES: c1(/C=C/C(=O)Cl)cccs1
• Canonical SMILES: ClC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C7H5ClOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+
• InChIKey: KKPKHEMQDJRRIE-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(thiophen-2-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(thiophen-2-yl)prop-2-enoyl chloride
• Synonyms: (E)-3-Thiophen-2-yl-acryloyl chloride; (2E)-3-(2-Thienyl)acryloyl chloride

Database IDs

• CAS Number: 28424-61-5
• MDL Number: MFCD01320517
• PubChem SID: 162061911
• PubChem CID: 11263780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5822973
• LogD (pH = 7.4): 2.5822973
• Log P: 2.5822973
• Molar Refractivity: 43.8083 cm^3
• Polarizability: 16.309084 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%