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

• ChemBase ID: 6595
• Molecular Formular: C7H5BrF2O
• Molecular Mass: 223.0148064
• Monoisotopic Mass: 221.94918322
• SMILES: c1c(cc(c(c1F)OC)Br)F
• Canonical SMILES: COc1c(F)cc(cc1Br)F
• InChI: InChI=1S/C7H5BrF2O/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3H,1H3
• InChIKey: MFXWQGHKLXJIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-difluoro-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-3,5-difluoro-2-methoxybenzene
• Synonyms: 2-Bromo-4,6-difluoroanisole; 1-Bromo-3,5-difluoro-2-methoxybenzene; 2-Bromo-4,6-difluoroanisole 99%; 2-Bromo-4,6-difluoroanisole; 2-溴-4,6-二氟苯甲醚

Database IDs

• CAS Number: 202865-59-6
• MDL Number: MFCD00070754
• PubChem SID: 24881019; 160969902
• PubChem CID: 2736263

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: 15.429101 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 98°C
• Refractive Index: 1.505; 1.5050; n20/D 1.504(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H2(F2)OCH3

DETAILS

Sigma Aldrich - 579912

Packaging
1, 5 g in glass bottle