(2E)-3-(4-bromophenyl)prop-2-enoic acid

• ChemBase ID: 8765
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)Br
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
• InChIKey: CPDDDTNAMBSPRN-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)prop-2-enoic acid; 3-(4-bromophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)prop-2-enoic acid; 3-(4-bromophenyl)prop-2-enoic acid
• Synonyms: 3-(4-Bromophenyl)acrylic acid; 3-(4-Bromophenyl)-2-propenoic Acid; NSC 218449; 4-Bromocinnamic acid; 4-Bromocinnamic acid 98%; 4-Bromocinnamic acid, predominantly trans; 4-溴肉桂酸,98+%,主体成分是反式; 4-溴肉桂酸，主要为反式

Database IDs

• CAS Number: 1200-07-3; 50663-21-3
• EC Number: 214-850-7
• MDL Number: MFCD00004394
• Beilstein Number: 3538823
• PubChem SID: 24855781; 160972072
• PubChem CID: 737158

CALCULATED PROPERTIES

• Acid pKa: 3.2600899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6841789
• LogD (pH = 7.4): -0.52941376
• Log P: 2.9048388
• Molar Refractivity: 50.6827 cm^3
• Polarizability: 19.03612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Whie Solid
• Melting Point: 260-264°C; 261-263°C; 262-264 °C(lit.); 262-264°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UD3110000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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, Faceshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: BrC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 260975

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• Patel, C., et al.: Bioorg. Med. Chem. Lett., 16, 4752 (2006)
• Ghorai, P., et al.: J. Med. Chem., 51, 7193 (2006)