2-bromo-4,5-difluorobenzoic acid

• ChemBase ID: 13704
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1(c(cc(c(c1)C(=O)O)Br)F)F
• Canonical SMILES: OC(=O)c1cc(F)c(cc1Br)F
• InChI: InChI=1S/C7H3BrF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: DGCBGBZYTNTZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-difluorobenzoic acid
• IUPAC Traditional name: 2-bromo-4,5-difluorobenzoic acid
• Synonyms: 2-Bromo-4,5-difluorobenzoic acid; 2-Bromo-4,5-difluorobenzoic acid; 2-溴-4,5-二氟苯甲酸

Database IDs

• CAS Number: 64695-84-7
• MDL Number: MFCD04973422
• PubChem SID: 24882988; 160977011
• PubChem CID: 2782789

CALCULATED PROPERTIES

• Acid pKa: 3.1045814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31860182
• LogD (pH = 7.4): -0.77579355
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.445556 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 122°C; 118-122 °C(lit.); 118-122°C; 118-122°C
• Hydrophobicity(logP): 2.413

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37-60; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H301-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 638900

Packaging
5, 25 g in glass bottle