4-(4-bromophenyl)-4-oxobutanoic acid

• ChemBase ID: 146807
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: c1cc(ccc1C(=O)CCC(=O)O)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)CCC(=O)O
• InChI: InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: ZODFRCZNTXLDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-bromophenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Bromobenzoyl)propionic acid; 3-(4-BROMOBENZOYL)PROPIONIC ACID; 4-(4-bromophenyl)-4-oxobutanoic acid; 3-(4-溴苯甲酰)丙酸

Database IDs

• CAS Number: 4592-94-3; 6340-79-0
• EC Number: 228-732-8
• MDL Number: MFCD00016563
• Beilstein Number: 2104410
• PubChem SID: 24878884; 162240999
• PubChem CID: 80646

CALCULATED PROPERTIES

• Acid pKa: 3.153746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19611084
• LogD (pH = 7.4): -1.3287214
• Log P: 2.1245086
• Molar Refractivity: 54.9769 cm^3
• Polarizability: 21.19037 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 145-148°C; 148-152 °C(lit.)
• Hydrophobicity(logP): 2.193

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: 95%; 96%; 98%; 98+%
• Empirical Formula (Hill Notation): C10H9BrO3

DETAILS

Sigma Aldrich - 546291

Packaging
25 g in glass bottle