1-(dibromomethyl)-3-fluorobenzene

• ChemBase ID: 96839
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: BrC(c1cc(ccc1)F)Br
• Canonical SMILES: Fc1cccc(c1)C(Br)Br
• InChI: InChI=1S/C7H5Br2F/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H
• InChIKey: ZIAHZFPHXNQNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dibromomethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(dibromomethyl)-3-fluorobenzene
• Synonyms: 1-(Dibromomethyl)-3-fluorobenzene; 3-Fluorobenzal bromide; 3-Fluorobenzal bromide 97%; 1-(二溴甲基)-3-氟苯; 3-氟苯亚甲基二溴

Database IDs

• CAS Number: 455-34-5
• MDL Number: MFCD00010354
• PubChem SID: 162083484
• PubChem CID: 136299

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9580572
• LogD (pH = 7.4): 2.9580572
• Log P: 2.9580572
• Molar Refractivity: 46.8286 cm^3
• Polarizability: 17.72134 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110 °C/8 mmHg(lit.); 108-110°C/8mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.332; 1.915 g/mL at 25 °C(lit.)
• Refractive Index: 1.587; n20/D 1.587(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymator
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: FC6H4CHBr2