2-bromo-1-fluoro-4-methylbenzene

• ChemBase ID: 6918
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1(Br)c(F)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H6BrF/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• InChIKey: QLRKALMVPCQTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-4-methylbenzene
• Synonyms: 3-Bromo-4-fluorotoluene; 2-Bromo-1-fluoro-4-methylbenzene; 3-Bromo-4-fluorotoluene 99%; 3-Bromo-4-fluorotoluene; 2-bromo-1-fluoro-4-methylbenzene; 3-溴-4-氟甲苯

Database IDs

• CAS Number: 452-62-0
• EC Number: 207-201-4
• MDL Number: MFCD00040827
• Beilstein Number: 1680604
• PubChem SID: 24860448; 160970225
• PubChem CID: 96745

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: 14.67285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170°C; 168-170°C; 169 °C/756 mmHg(lit.); 169°C
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Density: 1.49; 1.507; 1.507 g/mL at 25 °C(lit.)
• Refractive Index: 1.531; 1.5310; n20/D 1.531(lit.)
• Hydrophobicity(logP): 3.647

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%; 99%
• Linear Formula: CH3C6H3(Br)F

DETAILS

Sigma Aldrich - 337013

Packaging
5 g in glass bottle