1,4-diisothiocyanatobenzene

• ChemBase ID: 52540
• Molecular Formular: C8H4N2S2
• Molecular Mass: 192.26076
• Monoisotopic Mass: 191.98159014
• SMILES: c1(ccc(cc1)N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)N=C=S
• InChI: InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
• InChIKey: OMWQUXGVXQELIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diisothiocyanatobenzene
• IUPAC Traditional name: bitoscanate; benzene, 1,4-diisothiocyanato-
• Synonyms: 1,4-Phenylene diisothiocyanate; 1,4-Diisothiocyanatobenzene; Bitoscanate; p-Phenylene diisothiocyanate; 1,4-Phenylene diisothiocyanate; Bitoscanat; PDITC; Phenylene-1,4-diisothiocyanate; p-Phenylene bisisothiocyanate; p-Phenylene diisothiocyanate; Bitoscanate; 1,4-亚苯基二硫代异氰酸酯; 双硫氰苯; 对苯二异硫氰酸酯; 1,4-亚苯基二异硫氰酸酯

Database IDs

• CAS Number: 4044-65-9
• EC Number: 223-741-3
• MDL Number: MFCD00004811
• Beilstein Number: 2414340
• Merck Index: 141308
• PubChem SID: 24898080; 162057303; 24855647; 24887312
• PubChem CID: 19958
• Chemspider ID: 18799
• Unique Ingredient Identifier: 6D1R3P86GX
• Wikipedia Title: Bitoscanate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.016894
• LogD (pH = 7.4): 4.0168962
• Log P: 4.0168962
• Molar Refractivity: 60.1838 cm^3
• Polarizability: 21.741323 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble, clear
• Apperance: white powder
• Melting Point: 128-133°C; 129-131 °C; 129-131 °C(lit.); 130-131°C; 130-132°C; 132°C

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture Sensitive
• RTECS: NX9150000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34-42-50/53; 22-36/37/38-42
• Safety Statements: 22-26-36/37; 22-26-36/37/39-45-60-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H334-H335; H331-H302-H312-H334-H314-H318-H400-H410
• GHS Precautionary statements: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (N); 98%
• Grade: purum
• Suitability: suitable for protein sequencing
• Purified By: recrystallization
• Linear Formula: C6H4(NCS)2

DETAILS

Sigma Aldrich - 258555

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 78480

Other Notes
Reagent for solid-phase sequencing1