2-(4-bromophenoxy)acetic acid

• ChemBase ID: 21703
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(COc1ccc(Br)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: SZEBGAQWWSUOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)acetic acid
• IUPAC Traditional name: P-bromophenoxyacetic acid
• Synonyms: 2-(4-Bromophenoxy)acetic acid; 4-Bromophenoxyacetic acid; 4-溴苯氧基乙酸

Database IDs

• CAS Number: 1878-91-7
• EC Number: 217-530-5
• MDL Number: MFCD00093070
• PubChem SID: 24874727; 160985010
• PubChem CID: 74657

CALCULATED PROPERTIES

• Acid pKa: 2.6182947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7318186
• LogD (pH = 7.4): -1.4435229
• Log P: 2.0623105
• Molar Refractivity: 46.2286 cm^3
• Polarizability: 18.187223 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C(lit.); 149-153°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Impurities: 4.5% 4-bromophenoxy alcohol.
• Linear Formula: BrC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 549827

Packaging
5, 25 g in glass bottle