2-bromo-3-phenylprop-2-enal

• ChemBase ID: 79121
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: O=C/C(=C/c1ccccc1)/Br
• Canonical SMILES: O=C/C(=C/c1ccccc1)/Br
• InChI: InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
• InChIKey: WQRWNOKNRHCLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-phenylprop-2-enal; (2Z)-2-bromo-3-phenylprop-2-enal
• IUPAC Traditional name: 2-bromo-3-phenylprop-2-enal; α-bromocinnamaldehyde
• Synonyms: 2-bromo-3-phenylacrylaldehyde; α-Bromocinnamaldehyde; alpha-Bromocinnamaldehyde; α-溴肉桂醛

Database IDs

• CAS Number: 5443-49-2
• EC Number: 226-637-6
• MDL Number: MFCD00006965
• PubChem SID: 162043884; 24849910
• PubChem CID: 5369403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5311303
• LogD (pH = 7.4): 2.5311303
• Log P: 2.5311303
• Molar Refractivity: 49.7438 cm^3
• Polarizability: 18.43727 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.); 68-72°C

Safety Information

• RTECS: GD6480000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: 98%
• Linear Formula: C6H5CH=C(Br)CHO

DETAILS

Sigma Aldrich - 161160

Packaging
50 g in glass bottle