2-bromo-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 142199
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1cc(ccc1C(C(=O)O)Br)F
• Canonical SMILES: BrC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C8H6BrFO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)
• InChIKey: ATILMAUMZRFROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: bromo(4-fluorophenyl)acetic acid
• Synonyms: α-Bromo-4-fluorophenylacetic acid; α-溴-4-氟苯乙酸

Database IDs

• CAS Number: 29270-33-5
• MDL Number: MFCD08276759
• PubChem SID: 24882961; 162236429
• PubChem CID: 16217752

CALCULATED PROPERTIES

• Acid pKa: 2.678739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1656358
• LogD (pH = 7.4): -0.92378736
• Log P: 2.5786247
• Molar Refractivity: 44.9547 cm^3
• Polarizability: 17.215454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrFO2

DETAILS

Sigma Aldrich - 638668

Packaging
5, 25 g in glass bottle