methyl 4-bromo-2,6-difluorobenzoate

• ChemBase ID: 53018
• Molecular Formular: C8H5BrF2O2
• Molecular Mass: 251.0249064
• Monoisotopic Mass: 249.94409784
• SMILES: c1(cc(cc(c1C(=O)OC)F)Br)F
• Canonical SMILES: COC(=O)c1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
• InChIKey: JBXJLZRTTCGLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2,6-difluorobenzoate
• IUPAC Traditional name: methyl 4-bromo-2,6-difluorobenzoate
• Synonyms: Methyl 4-bromo-2,6-difluorobenzoate; 4-Bromo-2,6-difluorobenzoic acid methyl ester; Methyl 4-bromo-2,6-difluorobenzoate; 4-溴-2,6-二氟苯甲酸甲酯

Database IDs

• CAS Number: 773134-11-5
• MDL Number: MFCD06204169
• PubChem SID: 162057781
• PubChem CID: 26343953

CALCULATED PROPERTIES

• Polarizability: 17.411066 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0308793
• LogD (pH = 7.4): 3.0308793
• Log P: 3.0308793
• Molar Refractivity: 46.1389 cm^3

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 98%