1,3-difluoro-5-isothiocyanatobenzene

• ChemBase ID: 138027
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: c1c(cc(cc1F)F)N=C=S
• Canonical SMILES: S=C=Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: DXELGKWEMRVTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-difluoro-5-isothiocyanatobenzene
• Synonyms: 3,5-Difluorophenyl isothiocyanate; 3,5-二氟异硫氰酸苯酯

Database IDs

• CAS Number: 302912-39-6
• MDL Number: MFCD02093786
• PubChem SID: 162232286; 24874318
• PubChem CID: 2758332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2804744
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.40361 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-204 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.33 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.593(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-42
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334
• GHS Precautionary statements: P261-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
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: F2C6H3NCS