1,4-difluoro-2-isothiocyanatobenzene

• ChemBase ID: 95091
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: N(=C=S)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1N=C=S)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: QVIDXDRFMDPVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,4-difluoro-2-isothiocyanatobenzene
• Synonyms: 2,5-Difluorophenyl isothiocyanate 98%; 2,5-Difluorophenyl isothiocyanate; 2,5-二氟苯基异硫氰酸酯; 2,5-二氟异硫氰酸苯酯

Database IDs

• CAS Number: 206559-57-1
• EC Number: 000-000-0
• MDL Number: MFCD00041046
• Beilstein Number: 6919911
• PubChem SID: 24871060; 162081741
• PubChem CID: 598621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.280475
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.405092 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112°C/35mm; 205 °C(lit.); 205°C
• Flash Point: 197.6 °F; 92 °C; 92°C; 92°C(197°F)
• Density: 1.338; 1.338 g/mL at 25 °C(lit.)
• Refractive Index: 1.599; 1.6000; n20/D 1.602(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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

Product Information

• Purity: 97%; 98+%
• Linear Formula: F2C6H3NCS

DETAILS

Sigma Aldrich - 474843

Packaging
2 g in glass bottle
500 mg in glass bottle