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

• ChemBase ID: 302426
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1cc(ccc1CBr)OCC(=O)O
• Canonical SMILES: BrCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C9H9BrO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: COFFWUSSQYARLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(bromomethyl)phenoxyacetic acid
• Synonyms: 4-(Bromomethyl)phenoxyacetic acid; 4-(溴甲基)苯氧基乙酸

Database IDs

• CAS Number: 126771-41-3
• EC Number: 000-000-0
• MDL Number: MFCD02258488
• Beilstein Number: 4997795

CALCULATED PROPERTIES

• Acid pKa: 3.0279684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3707246
• LogD (pH = 7.4): -1.4048814
• Log P: 2.0662951
• Molar Refractivity: 51.4562 cm^3
• Polarizability: 19.895126 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 135°C dec.

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%