1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene

• ChemBase ID: 35414
• Molecular Formular: C8H5BrF4
• Molecular Mass: 257.0229128
• Monoisotopic Mass: 255.95107504
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CBr
• Canonical SMILES: BrCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H5BrF4/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
• InChIKey: JGBVMYAEIPKDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
• Synonyms: 1-Bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene; 4-Methyl-2,3,5,6-tetrafluorobenzyl bromide; 2,3,5,6-Tetrafluoro-4-methylbenzyl bromide; 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene; 4-Methyl-2,3,5,6-tetrafluorobenzyl bromide; 1-溴甲基-4-甲基-2,3,5,6-四氟苯; 4-甲基-2,3,5,6-四氟溴苄; 4-甲基-2,3,5,6-四氟溴苄溴

Database IDs

• CAS Number: 92814-00-1
• MDL Number: MFCD03001155
• Beilstein Number: 5003900
• PubChem SID: 24879561; 160998721
• PubChem CID: 2778368

CALCULATED PROPERTIES

• Molar Refractivity: 44.8152 cm^3
• Polarizability: 16.1577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8302124
• LogD (pH = 7.4): 3.8302124
• Log P: 3.8302124

PROPERTIES

Physical Property

• Melting Point: 38.5-42.5 °C(lit.); 38-43°C; 41-43°C
• Boiling Point: 49°C/0.4mm; 49°C/0.4mm
• Flash Point: 197.6 °F; 92 °C; 92.8°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45; 7-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: BrCH2C6F4CH3

DETAILS

Sigma Aldrich - 556491

Packaging
1 g in glass bottle