(2Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal

• ChemBase ID: 41634
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: C(=C\N(C)C)(/c1cc(Cl)ccc1)\C=O
• Canonical SMILES: O=C/C(=C\N(C)C)/c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClNO/c1-13(2)7-10(8-14)9-4-3-5-11(12)6-9/h3-8H,1-2H3/b10-7+
• InChIKey: GCPLFRPOVQSMNZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal
• IUPAC Traditional name: (2Z)-2-(3-chlorophenyl)-3-(dimethylamino)prop-2-enal
• Synonyms: 2-(3-Chlorophenyl)-3-(dimethylamino)acrylaldehyde

Database IDs

• MDL Number: MFCD04125587
• PubChem SID: 162046397
• PubChem CID: 1479113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8696458
• LogD (pH = 7.4): 2.2273562
• Log P: 2.2344985
• Molar Refractivity: 59.3274 cm^3
• Polarizability: 22.429605 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%