2-bromo-3-methoxy-3-methylbutanoic acid

• ChemBase ID: 73388
• Molecular Formular: C6H11BrO3
• Molecular Mass: 211.05374
• Monoisotopic Mass: 209.98915621
• SMILES: O=C(C(C(OC)(C)C)Br)O
• Canonical SMILES: COC(C(C(=O)O)Br)(C)C
• InChI: InChI=1S/C6H11BrO3/c1-6(2,10-3)4(7)5(8)9/h4H,1-3H3,(H,8,9)
• InChIKey: OJPAPXGHVASXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methoxy-3-methylbutanoic acid
• IUPAC Traditional name: 2-bromo-3-methoxy-3-methylbutanoic acid
• Synonyms: 2-Bromo-3-methoxy-3-methylbutanoic acid; 2-Bromo-3-methoxy-3-methylbutyric acid; 2-溴-3-甲氧基-3-甲基丁酸

Database IDs

• CAS Number: 75974-47-9
• MDL Number: MFCD00046515
• PubChem SID: 162038308
• PubChem CID: 245933

CALCULATED PROPERTIES

• Acid pKa: 3.2089944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90721405
• LogD (pH = 7.4): -2.0822215
• Log P: 1.3616258
• Molar Refractivity: 40.2262 cm^3
• Polarizability: 15.999722 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H11BrO3

DETAILS

Sigma Aldrich - 709743

Packaging
250 mg in glass bottle