2-ethenyl-1,3-difluorobenzene

• ChemBase ID: 97095
• Molecular Formular: C8H6F2
• Molecular Mass: 140.1300464
• Monoisotopic Mass: 140.04375663
• SMILES: Fc1cccc(c1C=C)F
• Canonical SMILES: C=Cc1c(F)cccc1F
• InChI: InChI=1S/C8H6F2/c1-2-6-7(9)4-3-5-8(6)10/h2-5H,1H2
• InChIKey: SFHOANYKPCNYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1,3-difluorobenzene
• IUPAC Traditional name: 2-ethenyl-1,3-difluorobenzene
• Synonyms: 2,6-Difluorostyrene; 1,3-Difluoro-2-vinylbenzene; 1,3-Difluoro-2-ethenylbenzene; 2,6-Difluorostyrene 97%; 2,6-二氟苯乙烯

Database IDs

• CAS Number: 207226-37-7
• MDL Number: MFCD00134389
• PubChem SID: 24863306; 162083719
• PubChem CID: 2778300

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9953518
• LogD (pH = 7.4): 2.9953518
• Log P: 2.9953518
• Molar Refractivity: 36.1771 cm^3
• Polarizability: 13.192696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59 °C/51 mmHg(lit.); 59°C/51mm
• Flash Point: 30°C; 31 °C; 87.8 °F
• Density: 1.13 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.4990; n20/D 1.499(lit.)

Safety Information

• Storage Warning: Flammable/Keep Cold
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-33-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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%
• Contains: 0.25% 4-tert-butylcatechol as inhibitor
• Linear Formula: F2C6H3CH=CH2

DETAILS

Apollo Scientific Ltd - PC3951

Inhibited with 4-tert-butylcatechol

Sigma Aldrich - 374407

Packaging
1 g in ampule