ethyl (2E)-3-(4-bromophenyl)prop-2-enoate

• ChemBase ID: 148692
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: CCOC(=O)/C=C/c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+
• InChIKey: YOOKYIPLSLPRTC-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-bromophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-bromophenyl)prop-2-enoate
• Synonyms: Ethyl trans-4-bromocinnamate; trans-4-Bromocinnamic acid ethyl ester; (E)-Ethyl 3-(4-bromophenyl)acrylate; 反式-4-溴肉桂酸乙酯

Database IDs

• CAS Number: 24393-53-1
• MDL Number: MFCD00012226
• PubChem SID: 24859033; 162242867
• PubChem CID: 688115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6408741
• LogD (pH = 7.4): 3.6408741
• Log P: 3.6408741
• Molar Refractivity: 60.2004 cm^3
• Polarizability: 22.901281 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180 °C/18 mmHg(lit.); 180°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.359; 1.359 g/mL at 25 °C(lit.)
• Refractive Index: 1.5970; n20/D 1.596(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: BrC6H4CH=CHCO2C2H5

DETAILS

Sigma Aldrich - 316660

Packaging
5, 25 g in glass bottle