2-bromo-1,3,4,5-tetrafluorobenzene

• ChemBase ID: 137385
• Molecular Formular: C6HBrF4
• Molecular Mass: 228.9697528
• Monoisotopic Mass: 227.91977491
• SMILES: c1c(c(c(c(c1F)Br)F)F)F
• Canonical SMILES: Fc1c(F)cc(c(c1F)Br)F
• InChI: InChI=1S/C6HBrF4/c7-4-2(8)1-3(9)5(10)6(4)11/h1H
• InChIKey: AHJRONLVHNFUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,4,5-tetrafluorobenzene
• IUPAC Traditional name: 2-bromo-1,3,4,5-tetrafluorobenzene
• Synonyms: 1-Bromo-2,3,4,6-tetrafluorobenzene; 1-溴-2,3,4,6-四氟苯

Database IDs

• CAS Number: 1559-86-0
• EC Number: 216-325-8
• MDL Number: MFCD00000303
• PubChem SID: 162231648
• PubChem CID: 73792

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3128061
• LogD (pH = 7.4): 3.3128061
• Log P: 3.3128061
• Molar Refractivity: 34.5464 cm^3
• Polarizability: 12.869496 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

Safety Information

• 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
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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: 99%
• Empirical Formula (Hill Notation): C6HBrF4

DETAILS

Sigma Aldrich - 306401

Packaging
Packaged in ampules