2,3-dibromo-3-phenylpropanoic acid

• ChemBase ID: 85249
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: O=C(C(C(c1ccccc1)Br)Br)O
• Canonical SMILES: BrC(C(C(=O)O)Br)c1ccccc1
• InChI: InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
• InChIKey: FXJWTHBNVZNQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-phenylpropanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-phenylpropanoic acid
• Synonyms: 2,3-dibromo-3-phenylpropanoic acid; α,β-Dibromohydrocinnamic acid; 2,3-dibromo-3-phenylpropanoic acid; 2,3-二溴-3-苯基丙酸; α,β-二溴氢桂皮酸

Database IDs

• CAS Number: 6286-30-2
• EC Number: 228-516-3
• MDL Number: MFCD00004208
• PubChem SID: 162072365; 24850243
• PubChem CID: 22705

CALCULATED PROPERTIES

• Acid pKa: 2.6127112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54700077
• LogD (pH = 7.4): -0.16045243
• Log P: 3.345675
• Molar Refractivity: 56.7353 cm^3
• Polarizability: 22.142412 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• RTECS: MW5135000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%
• Linear Formula: C6H5CH(Br)CH(Br)CO2H

DETAILS

Sigma Aldrich - 168440

Packaging
25 g in glass bottle