4-bromo-2,6-difluorobenzoic acid

• ChemBase ID: 22238
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1c(cc(c(c1F)C(=O)O)F)Br
• Canonical SMILES: OC(=O)c1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: IRHPJGPQWZEZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-difluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,6-difluorobenzoic acid
• Synonyms: 4-Bromo-2,6-difluorobenzoic acid; 4-Bromo-2,6-difluorobenzoic acid; 4-溴-2,6-二氟苯甲酸

Database IDs

• CAS Number: 183065-68-1
• MDL Number: MFCD03094085
• PubChem SID: 160985545
• PubChem CID: 2773298

CALCULATED PROPERTIES

• Acid pKa: 2.491761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20935504
• LogD (pH = 7.4): -0.8267013
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.447721 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201 °C; 198-204°C; 201-203°C; 202-204°C
• Hydrophobicity(logP): 2.413

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H3BrF2O2

DETAILS

Sigma Aldrich - 740020

Packaging
1, 5 g in glass bottle