2-[4-(2-bromopropanoyl)phenoxy]acetic acid

• ChemBase ID: 134451
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: CC(C(=O)c1ccc(cc1)OCC(=O)O)Br
• Canonical SMILES: CC(C(=O)c1ccc(cc1)OCC(=O)O)Br
• InChI: InChI=1S/C11H11BrO4/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: SQLRCYTWVMDUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-bromopropanoyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-bromopropanoyl)phenoxyacetic acid
• Synonyms: 4-(2-Bromopropionyl)phenoxyacetic acid; 4-(2-溴丙酰)苯氧乙酸

Database IDs

• CAS Number: 33254-93-2
• MDL Number: MFCD01861166
• Beilstein Number: 2376939
• PubChem SID: 24850988; 162228727
• PubChem CID: 5189823

CALCULATED PROPERTIES

• Acid pKa: 2.6691458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6094456
• LogD (pH = 7.4): -1.3601768
• Log P: 2.1428087
• Molar Refractivity: 61.2392 cm^3
• Polarizability: 23.669315 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥99.0%
• Empirical Formula (Hill Notation): C11H11BrO4

DETAILS

Sigma Aldrich - 18225

Other Notes
Photolabile linker for solid-phase peptide synthesis1