2-bromo-3-fluoropropanoic acid

• ChemBase ID: 22297
• Molecular Formular: C3H4BrFO2
• Molecular Mass: 170.9650632
• Monoisotopic Mass: 169.93786959
• SMILES: C(=O)(C(CF)Br)O
• Canonical SMILES: OC(=O)C(CF)Br
• InChI: InChI=1S/C3H4BrFO2/c4-2(1-5)3(6)7/h2H,1H2,(H,6,7)
• InChIKey: FBPUCVAAEPPEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoropropanoic acid
• IUPAC Traditional name: 2-bromo-3-fluoropropanoic acid
• Synonyms: 2-Bromo-3-fluoropropionic acid; 2-Bromo-3-fluoropropionic acid; 2-溴-3-氟丙酸

Database IDs

• CAS Number: 16652-36-1
• MDL Number: MFCD09800640
• PubChem SID: 160985604
• PubChem CID: 316511

CALCULATED PROPERTIES

• Acid pKa: 2.705769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8091453
• LogD (pH = 7.4): -2.5882916
• Log P: 0.9124394
• Molar Refractivity: 24.7259 cm^3
• Polarizability: 9.929533 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C/0.2mm; 62-63°C/0.2mm
• Flash Point: >110 °C; >230 °F
• Density: 1.954 g/mL at 25 °C
• Refractive Index: n20/D 1.466

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 16-20-23-26-36-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C3H4BrFO2

DETAILS

Sigma Aldrich - 708194

Packaging
250 mg in glass bottle