2-(2,4-dibromophenoxy)acetic acid

• ChemBase ID: 21701
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: c1(cc(ccc1OCC(=O)O)Br)Br
• Canonical SMILES: OC(=O)COc1ccc(cc1Br)Br
• InChI: InChI=1S/C8H6Br2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: LIIAWXHMVYLFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dibromophenoxy)acetic acid
• IUPAC Traditional name: 2,4-dibromophenoxyacetic acid
• Synonyms: 2,4-Dibromophenoxyacetic acid 98%; 2-(2,4-Dibromophenoxy)acetic acid; 2,4-Dibromophenoxyacetic acid; 2,4-二溴苯氧基乙酸

Database IDs

• CAS Number: 10129-78-9
• EC Number: 233-364-6
• MDL Number: MFCD00051478
• PubChem SID: 160985008
• PubChem CID: 82382

CALCULATED PROPERTIES

• Acid pKa: 1.9609675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4022565
• LogD (pH = 7.4): -0.6930904
• Log P: 2.831063
• Molar Refractivity: 53.8514 cm^3
• Polarizability: 21.325891 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 150-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%