1-fluoro-2-isothiocyanatobenzene

• ChemBase ID: 96354
• Molecular Formular: C7H4FNS
• Molecular Mass: 153.1767632
• Monoisotopic Mass: 153.00484835
• SMILES: N(=C=S)c1ccccc1F
• Canonical SMILES: S=C=Nc1ccccc1F
• InChI: InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: OAGDRIUTLPDSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-fluoro-2-isothiocyanatobenzene
• Synonyms: o-FLUORO PHENYL ISOTHIOCYANATE; 2-Fluorophenyl isothiocyanate; 2-fluorophenyl isothiocyanate; 2-氟苯基 硫代异氰酸酯; 异硫氰酸(2-氟苯)酯

Database IDs

• CAS Number: 38985-64-7
• EC Number: 254-237-1
• MDL Number: MFCD00004800
• Beilstein Number: 4176581
• PubChem SID: 24855319; 162083003
• PubChem CID: 97520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1377728
• LogD (pH = 7.4): 3.137773
• Log P: 3.137773
• Molar Refractivity: 43.3373 cm^3
• Polarizability: 15.674073 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
• Boiling Point: 103-104°C/12mm; 103-104°C/12mm
• Flash Point: 206.6 °F; 97 °C; 97°C(206°F)
• Density: 1.248; 1.248 g/mL at 25 °C(lit.)
• Refractive Index: 1.6254; n20/D 1.6254(lit.)

Safety Information

• Storage Warning: Irritant/Toxic; Moisture Sensitive
• 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; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335; 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: 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%; 98%
• Linear Formula: FC6H4NCS

DETAILS

MP Biomedicals - 05221970

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253693

Packaging
5, 25 g in glass bottle