1-bromo-2-fluoro-4-methylbenzene

• ChemBase ID: 6924
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1c(c(cc(c1)C)F)Br
• Canonical SMILES: Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H6BrF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: SLFNGVGRINFJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-methylbenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-methylbenzene
• Synonyms: 4-Bromo-3-fluorotoluene; 4-Bromo-3-fluorotoluene; 1-Bromo-2-fluoro-4-methylbenzene; 4-Bromo-3-fluorotoluene 98%; 1-Bromo-2-fluoro-4-methylbenzene; 4-溴-3-氟甲苯

Database IDs

• CAS Number: 452-74-4
• EC Number: 000-000-0
• MDL Number: MFCD00040940
• Beilstein Number: 2500154
• PubChem SID: 24865423; 160970231
• PubChem CID: 573280

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: 14.673064 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-188°C; 95 °C/50 mmHg(lit.); 95°C/50mm
• Flash Point: 35 °C; 35°C; 74°C(165°F); 95 °F
• Density: 1.494; 1.494 g/mL at 25 °C(lit.)
• Refractive Index: 1.5300; 1.531; 1.5310; n20/D 1.53(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; 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: 26; 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%
• Linear Formula: CH3C6H3(Br)F

DETAILS

Sigma Aldrich - 407089

Packaging
5 g in glass bottle