1-bromo-2,3-difluorobenzene

• ChemBase ID: 6512
• Molecular Formular: C6H3BrF2
• Molecular Mass: 192.9888264
• Monoisotopic Mass: 191.93861854
• SMILES: c1(Br)c(F)c(F)ccc1
• Canonical SMILES: Fc1c(F)cccc1Br
• InChI: InChI=1S/C6H3BrF2/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: RKWWASUTWAFKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38573-88-5
• EC Number: 000-000-0
• MDL Number: MFCD00061136
• PubChem SID: 160969819; 24861344
• PubChem CID: 2733260

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: 12.871548 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234°C/765mm; 69-70°C/12mm; 69-70°C/12mm
• Flash Point: 141.8 °F; 61 °C; 61°C; 61°C(141°F)
• Density: 1.724; 1.724 g/mL at 25 °C(lit.)
• Refractive Index: 1.509; 1.5090; n20/D 1.509(lit.)
• Hydrophobicity(logP): 3.221

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3F2

DETAILS

Sigma Aldrich - 345717

Packaging
1, 5 g in ampule