1-bromo-4-fluoro-2-methylbenzene

• ChemBase ID: 6920
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: Cc1c(Br)ccc(F)c1
• Canonical SMILES: Fc1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H6BrF/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: RJPNVPITBYXBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-methylbenzene
• Synonyms: 2-Bromo-5-fluorotoluene; 2-Bromo-5-fluorotoluene; 1-Bromo-4-fluoro-2-methylbenzene; 2-Bromo-5-fluorotoluene 98%; 2-溴-5-氟甲苯

Database IDs

• CAS Number: 452-63-1
• EC Number: 207-203-5
• MDL Number: MFCD00017921
• Beilstein Number: 1859121
• PubChem SID: 160970227; 24862474
• PubChem CID: 96743

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: 14.667783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170°C; 170°C; 176-177°C; 177 °C/756 mmHg(lit.)
• Flash Point: 113 °F; 45 °C; 45°C; 70°C(158°F)
• Density: 1.49; 1.495; 1.495 g/mL at 25 °C(lit.)
• Refractive Index: 1.526; 1.5260; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3C6H3(Br)F

DETAILS

Sigma Aldrich - 365009

Packaging
5, 25 g in glass bottle