(2E)-3-(4-tert-butylphenyl)prop-2-enoyl chloride

• ChemBase ID: 57157
• Molecular Formular: C13H15ClO
• Molecular Mass: 222.7106
• Monoisotopic Mass: 222.08114278
• SMILES: C(=O)(/C=C/c1ccc(C(C)(C)C)cc1)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H15ClO/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3/b9-6+
• InChIKey: IEBJAFJYVRUQCO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-tert-butylphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: 3-(4-tert-butylphenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-tert-Butylphenyl)acryloyl chloride

Database IDs

• CAS Number: 176690-89-4
• MDL Number: MFCD11108006
• PubChem SID: 162061920
• PubChem CID: 15781362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2144723
• LogD (pH = 7.4): 4.2144723
• Log P: 4.2144723
• Molar Refractivity: 65.5843 cm^3
• Polarizability: 24.894766 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false