2-bromo-4-fluoro-1-methylbenzene

• ChemBase ID: 6919
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: Cc1ccc(cc1Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H6BrF/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: SFGFOJPGCOYQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-methylbenzene
• Synonyms: 2-Bromo-4-fluorotoluene; 2-Bromo-4-fluorotoluene; 2-BROMO-5-FLUOROTOLUENE; 2-bromo-4-fluoro-1-methylbenzene; 2-Bromo-4-fluoro-1-methylbenzene; 2-Bromo-4-fluorotoluene 99%; 2-Bromo-4-fluorotoluene 97%; 2-溴-4-氟甲苯

Database IDs

• CAS Number: 1422-53-3
• EC Number: 215-830-0
• MDL Number: MFCD00040828
• Beilstein Number: 1859038
• PubChem SID: 24862366; 160970226
• PubChem CID: 74016

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: 14.667642 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172 °C(lit.); 170-172°C; 170-172°C
• Flash Point: 147.2 °F; 64 °C; 64°C; 64°C(147°F)
• Density: 1.526; 1.526 g/mL at 25 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.528(lit.)
• Hydrophobicity(logP): 3.647

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 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: 95%; 98%; 98+%; 99%
• Linear Formula: CH3C6H3(Br)F

DETAILS

MP Biomedicals - 05203789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 363847

Packaging
5 g in glass bottle