1-fluoro-4-isothiocyanatobenzene

• ChemBase ID: 8324
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: C(=Nc1ccc(cc1)F)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)F
• InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-fluoro-4-isothiocyanatobenzene
• Synonyms: 4-Fluorophenyl isothiocyanate; 1-Fluoro-4-isothiocyanatobenzene; 4-Fluorophenyl isothiocyanate; 4-氟苯基异硫氰酸酯

Database IDs

• CAS Number: 1544-68-9
• EC Number: 216-280-4
• MDL Number: MFCD00004809
• Beilstein Number: 636596
• PubChem SID: 24847855; 160971631; 24870933
• PubChem CID: 15241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1377711
• LogD (pH = 7.4): 3.137773
• Log P: 3.137773
• Molar Refractivity: 43.3373 cm^3
• Polarizability: 15.672372 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26 °C(lit.); 24-28°C; 26-28°C
• Boiling Point: 130°C/30mm; 228 °C(lit.); 228°C; 228°C
• Flash Point: 192.2 °F; 89 °C; 89°C; 89°C(192°F)
• Density: 1.25
• Refractive Index: 1.6200

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Lachrymatory/Store under Argon/Keep Cold; LACHRYMATOR, TOXIC, CORROSIVE; Moisture Sensitive
• RTECS: NX8760000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-42
• Safety Statements: 23-26-36/37-39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: FC6H4NCS

DETAILS

Sigma Aldrich - 128406

Packaging
5 g in glass bottle