3-(3,5-dibromophenyl)propanoic acid

• ChemBase ID: 143606
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1c(cc(cc1Br)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C9H8Br2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
• InChIKey: AMKWPMUHANVQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromophenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dibromophenyl)propanoic acid
• Synonyms: 3,5-Dibromobenzenepropanoic acid; 3-(3,5-Dibromophenyl)propionic acid; 3-(3,5-二溴苯基)丙酸

Database IDs

• CAS Number: 923977-15-5
• MDL Number: MFCD11973898
• PubChem SID: 162237824
• PubChem CID: 16038256

CALCULATED PROPERTIES

• Acid pKa: 2.704858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87071544
• LogD (pH = 7.4): 0.0922788
• Log P: 3.5930681
• Molar Refractivity: 57.2122 cm^3
• Polarizability: 22.302275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-65 °C; 62°C

Safety Information

• European Hazard Symbols: Toxic (T); X
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 25
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P301 + P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8Br2O2

DETAILS

Sigma Aldrich - 731218

Packaging
1 g in glass bottle