4-bromo-1-fluoro-2-methylbenzene

• ChemBase ID: 6923
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: Brc1ccc(c(c1)C)F
• Canonical SMILES: Brc1ccc(c(c1)C)F
• InChI: InChI=1S/C7H6BrF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: VXKYOKPNAXNAFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-methylbenzene
• Synonyms: 5-Bromo-2-fluorotoluene; 4-Bromo-1-fluoro-2-methylbenzene; 4-Bromo-1-fluoro-2-methylbenzene; 5-Bromo-2-fluorotoluene 97%; 5-Bromo-2-fluorotoluene; 5-溴-2-氟甲苯

Database IDs

• CAS Number: 51437-00-4
• EC Number: 257-202-9
• MDL Number: MFCD00000343
• Beilstein Number: 2242693
• PubChem SID: 24857109; 160970230; 24850345
• PubChem CID: 123527

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3981218
• LogD (pH = 7.4): 3.3981218
• Log P: 3.3981218
• Molar Refractivity: 38.9384 cm^3
• Polarizability: 14.6678295 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/50mm; 95°C/50mm
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Density: 1.486; 1.486 g/mL at 25 °C(lit.); 1.49
• Refractive Index: 1.529; 1.5290; n20/D 1.529; n20/D 1.529(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(Br)F

DETAILS

Sigma Aldrich - 283495

Packaging
5 g in glass bottle