4-isothiocyanatobenzonitrile

• ChemBase ID: 150035
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: c1cc(ccc1C#N)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C#N
• InChI: InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
• InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobenzonitrile
• IUPAC Traditional name: 4-isothiocyanatobenzonitrile
• Synonyms: 4-Isothiocyanatobenzonitrile; 4-Cyanophenyl isothiocyanate; 4-氰基苯基异硫氰酸酯

Database IDs

• CAS Number: 2719-32-6
• EC Number: 220-323-2
• MDL Number: MFCD00041085
• Beilstein Number: 2802621
• PubChem SID: 24871962; 162244197
• PubChem CID: 17626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8511662
• LogD (pH = 7.4): 2.8511672
• Log P: 2.8511672
• Molar Refractivity: 48.8425 cm^3
• Polarizability: 17.862232 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 119-123 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX8479500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: NCC6H4NCS

DETAILS

Sigma Aldrich - 484660

Packaging
2 g in glass bottle