3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride

• ChemBase ID: 96546
• Molecular Formular: C10H6ClF3O2
• Molecular Mass: 250.6016496
• Monoisotopic Mass: 250.00084177
• SMILES: O(c1ccc(cc1)/C=C/C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H6ClF3O2/c11-9(15)6-3-7-1-4-8(5-2-7)16-10(12,13)14/h1-6H
• InChIKey: CPPPIWVKTNRQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride
• Synonyms: 3-[4-(Trifluoromethoxy)phenyl]acryloyl chloride; 3-[4-(Trifluoromethoxy)phenyl]prop-2-enoyl chloride; 3-[4-(Trifluoromethoxy)phenyl]cinnamoyl chloride

Database IDs

• CAS Number: 306936-02-7
• MDL Number: MFCD00662477
• PubChem SID: 162083195
• PubChem CID: 5709512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1005273
• LogD (pH = 7.4): 4.1005273
• Log P: 4.1005273
• Molar Refractivity: 49.9887 cm^3
• Polarizability: 19.633701 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86°C/0.8mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon