(2E)-3-(4-bromophenyl)prop-2-enal

• ChemBase ID: 140309
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c1cc(ccc1/C=C/C=O)Br
• Canonical SMILES: O=C/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C9H7BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
• InChIKey: XYRAWLRFGKLUMW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)prop-2-enal
• Synonyms: 3-(4-Bromophenyl)-2-propenal; 4-Bromocinnamaldehyde; E-3-(4-Bromophenyl)-2-propenal; trans-4-Bromocinnamaldehyde; E-3-(4-溴苯基)-2-丙烯醛; 反式-4-溴肉桂醛

Database IDs

• CAS Number: 3893-18-3; 49678-04-8
• MDL Number: MFCD03032509
• PubChem SID: 24885742; 162234553
• PubChem CID: 6285035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7462227
• LogD (pH = 7.4): 2.7462227
• Log P: 2.7462227
• Molar Refractivity: 49.7573 cm^3
• Polarizability: 18.509457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Light Yellow Solid
• Melting Point: 70-74°C; 78-82 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7BrO

DETAILS

Sigma Aldrich - 683019

Packaging
500 mg in glass bottle