3-isothiocyanatobenzonitrile

• ChemBase ID: 147881
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: c1cc(cc(c1)N=C=S)C#N
• Canonical SMILES: S=C=Nc1cccc(c1)C#N
• InChI: InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
• InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatobenzonitrile
• IUPAC Traditional name: 3-isothiocyanatobenzonitrile
• Synonyms: 3-Cyanophenyl isothiocyanate; 3-Isothiocyanatobenzonitrile; 3-氰基苯基异硫氰酸酯

Database IDs

• CAS Number: 3125-78-8
• EC Number: 000-000-0
• MDL Number: MFCD00041070
• Beilstein Number: 2803099
• PubChem SID: 162242062; 24873073
• PubChem CID: 76578

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: 17.862602 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.); 64-66°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 20/21/22-34-42
• Safety Statements: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H332-H334; 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: 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 1759 8/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: NCC6H4NCS

DETAILS

Sigma Aldrich - 496642

Packaging
1 g in glass bottle