4-bromo-1,2-difluorobenzene

• ChemBase ID: 6549
• Molecular Formular: C6H3BrF2
• Molecular Mass: 192.9888264
• Monoisotopic Mass: 191.93861854
• SMILES: c1(c(ccc(c1)Br)F)F
• Canonical SMILES: Brc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3BrF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: YMQPKONILWWJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-difluorobenzene
• IUPAC Traditional name: 4-bromo-1,2-difluorobenzene
• Synonyms: 3,4-Difluorobromobenzene; 4-Bromo-1,2-difluorobenzene; 1-Bromo-3,4-difluorobenzene; 1-Bromo-3,4-difluorobenzene; 4-bromo-1,2-difluorobenzene; 4-Bromo-1,2-difluorobenzene; 3,4-Difluorobromobenzene 98%; 4-溴-1,2-二氟苯

Database IDs

• CAS Number: 348-61-8
• EC Number: 206-481-5
• MDL Number: MFCD00000304
• Beilstein Number: 1934811
• PubChem SID: 160969856; 24855975
• PubChem CID: 67675

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0274024
• LogD (pH = 7.4): 3.0274024
• Log P: 3.0274024
• Molar Refractivity: 34.1136 cm^3
• Polarizability: 12.865352 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -4°C; -4°C
• Boiling Point: 150-151 °C(lit.); 150-151°C; 150-151°C
• Flash Point: 33 °C; 33°C; 33°C(91°F); 91.4 °F
• Density: 1.707; 1.707 g/mL at 25 °C(lit.)
• Refractive Index: 1.5048; 1.505; 1.5050; n20/D 1.505(lit.)
• Hydrophobicity(logP): 3.221

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37-43-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-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: 95%; 98%; 98+%
• Linear Formula: BrC6H3F2

DETAILS

Sigma Aldrich - 263478

Packaging
10 g in ampule