1,3-difluoro-2-isothiocyanatobenzene

• ChemBase ID: 98330
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: N(=C=S)c1c(cccc1F)F
• Canonical SMILES: S=C=Nc1c(F)cccc1F
• InChI: InChI=1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: DBSXNGIBAKYMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-2-isothiocyanatobenzene
• Synonyms: 2,6-Difluorophenyl isothiocyanate; 2,6-Difluorophenyl isothiocyanate; 2,6-Difluorophenyl isothiocyanate 97%; 2,6-二氟苯基异硫氰酸酯; 2,6-二氟异硫氰酸苯酯

Database IDs

• CAS Number: 207974-17-2
• EC Number: 000-000-0
• MDL Number: MFCD00041047
• Beilstein Number: 2090586
• PubChem SID: 162084774; 24873560
• PubChem CID: 4031601

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: 15.405664 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107°C/35mm; 217 °C(lit.); 217°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.29; 1.325; 1.325 g/mL at 25 °C(lit.)
• Refractive Index: 1.601; 1.6020; n20/D 1.604(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1760; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-42
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334; H331-H302-H312-H314-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 511781

Packaging
1, 5 g in glass bottle