5-bromo-1,2-difluoro-3-methoxybenzene

• ChemBase ID: 6513
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1(cc(c(c(c1)OC)F)F)Br
• Canonical SMILES: COc1cc(Br)cc(c1F)F
• InChI: InChI=1S/C7H5BrF2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,1H3
• InChIKey: UDTVFZBQFYOZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-difluoro-3-methoxybenzene
• IUPAC Traditional name: 5-bromo-1,2-difluoro-3-methoxybenzene
• Synonyms: 5-Bromo-2,3-difluoroanisole; 5-Bromo-2,3-difluoroanisole 97%; 5-Bromo-2,3-difluoroanisole; 5-溴-2,3-二氟苯甲醚

Database IDs

• CAS Number: 261762-35-0
• MDL Number: MFCD01631350; MFCD01631352
• PubChem SID: 160969820
• PubChem CID: 2773288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.869731
• LogD (pH = 7.4): 2.869731
• Log P: 2.869731
• Molar Refractivity: 40.5768 cm^3
• Polarizability: 15.420967 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 33-36°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%