2,4-difluoro-1-isothiocyanatobenzene

• ChemBase ID: 95090
• Molecular Formular: C7H3F2NS
• Molecular Mass: 171.1672264
• Monoisotopic Mass: 170.99542654
• SMILES: Fc1cc(c(cc1)N=C=S)F
• Canonical SMILES: S=C=Nc1ccc(cc1F)F
• InChI: InChI=1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2,4-difluoro-1-isothiocyanatobenzene
• Synonyms: 2,4-Difluorophenyl isothiocyanate; 2,4-Difluoro-1-isothiocyanatobenzene; 2,4-Difluorophenyl isothiocyanate 97%; 2,4-Difluorophenyl isothiocyanate; 2,4-difluoro-1-isothiocyanatobenzene; 2,4-二氟异硫氰酸苯酯

Database IDs

• CAS Number: 141106-52-7
• EC Number: 000-000-0
• MDL Number: MFCD00041044
• Beilstein Number: 6919744
• PubChem SID: 162081740; 24871059
• PubChem CID: 518879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2804747
• LogD (pH = 7.4): 3.280475
• Log P: 3.280475
• Molar Refractivity: 43.5537 cm^3
• Polarizability: 15.404113 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-48 °C/0.5 mmHg(lit.); 98-99°C/30mm; 99°C/30mm
• Flash Point: 199.4 °F; 92°C; 92°C(197°F); 93 °C
• Density: 1.349; 1.349 g/mL at 25 °C(lit.)
• Refractive Index: 1.595; 1.5950; n20/D 1.598(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 23-26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: F2C6H3NCS

DETAILS

Sigma Aldrich - 474835

Packaging
2 g in glass bottle
500 mg in glass bottle