1-fluoro-3-isothiocyanatobenzene

• ChemBase ID: 93735
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: N(=C=S)c1cc(ccc1)F
• Canonical SMILES: S=C=Nc1cccc(c1)F
• InChI: InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: HDBACITVPQEAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-fluoro-3-isothiocyanatobenzene
• Synonyms: 3-Fluorophenyl isothiocyanate; 3-Fluorophenyl isothiocyanate; 异硫氰酸(3-氟苯)酯; 3-氟苯硫代异氰酸酯

Database IDs

• CAS Number: 404-72-8
• EC Number: 206-967-7
• MDL Number: MFCD00004804
• Beilstein Number: 2081172
• PubChem SID: 24894768; 162080401
• PubChem CID: 9834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.137772
• LogD (pH = 7.4): 3.137773
• Log P: 3.137773
• Molar Refractivity: 43.3373 cm^3
• Polarizability: 15.672962 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 227 °C(lit.); 227°C; 227°C
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.27; 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.62; 1.6200; n20/D 1.62(lit.)

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive
• RTECS: NX8750000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-34-36/37
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332-H335; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97+%; 99%
• Linear Formula: FC6H4NCS

DETAILS

Sigma Aldrich - F14351

Packaging
10 g in glass bottle