1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene

• ChemBase ID: 71235
• Molecular Formular: C7F5NS
• Molecular Mass: 225.138616
• Monoisotopic Mass: 224.96716111
• SMILES: c1(c(c(c(c(c1F)N=C=S)F)F)F)F
• Canonical SMILES: S=C=Nc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
• InChIKey: NGNKMRBGZPDABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-isothiocyanatobenzene
• Synonyms: 2,3,4,5,6-Pentafluorophenyl isothiocyanate; Pentafluorophenyl isothiocyanate; Pentafluorophenyl isothiocyanate 98%; 五氟苯基硫代异氰酸酯

Database IDs

• CAS Number: 35923-79-6
• EC Number: 252-791-9
• MDL Number: MFCD00041042
• Beilstein Number: 2736207
• PubChem SID: 162036825; 24887050
• PubChem CID: 123452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7085807
• LogD (pH = 7.4): 3.7085807
• Log P: 3.7085807
• Molar Refractivity: 44.2029 cm^3
• Polarizability: 15.047848 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C/35mm; 109-110°C/35mm; 38-39 °C/0.2 mmHg(lit.)
• Density: 1.56; 1.560; 1.594 g/mL at 20 °C(lit.)
• Refractive Index: 1.5378; n20/D 1.540

Safety Information

• Storage Warning: Corrosive/Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, STENCH
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2206; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-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-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 96%; 98%
• Empirical Formula (Hill Notation): C7F5NS

DETAILS

Sigma Aldrich - 76755

Packaging
1, 5 mL in glass bottle