(2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide

• ChemBase ID: 148899
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: CCNC(=O)/C=C/c1cccc(c1)Br
• Canonical SMILES: CCNC(=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C11H12BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+
• InChIKey: LDCXGZCEMNMWIL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-bromophenyl)-N-ethylprop-2-enamide
• Synonyms: trans-3-Bromo-N-ethylcinnamamide; 反式-3-溴-N-乙基肉桂酰胺

Database IDs

• CAS Number: 58473-74-8
• MDL Number: MFCD00075351
• PubChem SID: 162243071; 24861397
• PubChem CID: 688145

CALCULATED PROPERTIES

• Acid pKa: 14.836959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.678357
• LogD (pH = 7.4): 2.67838
• Log P: 2.6783803
• Molar Refractivity: 62.1502 cm^3
• Polarizability: 23.31638 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)

Safety Information

• RTECS: UC6314000
• German water hazard class: 2

Product Information

• Purity: 99%
• Linear Formula: BrC6H4CH=CHCONHC2H5

DETAILS

Sigma Aldrich - 346330

Packaging
100 g in glass bottle