benzoyl isothiocyanate

• ChemBase ID: 9741
• Molecular Formular: C8H5NOS
• Molecular Mass: 163.1964
• Monoisotopic Mass: 163.00918479
• SMILES: N(=C=S)C(=O)c1ccccc1
• Canonical SMILES: S=C=NC(=O)c1ccccc1
• InChI: InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoyl isothiocyanate
• IUPAC Traditional name: benzoyl isothiocyanate
• Synonyms: Benzoyl isothiocyanate; Benzoyl isothiocyanate; 苯甲酰异硫氰酸酯; 苯甲酰基异硫氰酸酯

Database IDs

• CAS Number: 532-55-8
• EC Number: 208-540-0
• MDL Number: MFCD00004815
• Beilstein Number: 606716
• Merck Index: 141114
• PubChem SID: 160973048; 24847940; 24855828
• PubChem CID: 68284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2366533
• LogD (pH = 7.4): 2.2366533
• Log P: 2.2366533
• Molar Refractivity: 46.4688 cm^3
• Polarizability: 17.937067 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-131 °C/15 mmHg(lit.); 128-131°C/15mm; 128-131°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.214; 1.214 g/mL at 25 °C(lit.)
• Refractive Index: 1.6354; 1.6375; n20/D 1.6354(lit.); n20/D 1.637

Safety Information

• Storage Warning: IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-32-34-42; 25-32-36-43
• Safety Statements: 23-26-36/37/39-45; 26-36/37-45
• TSCA Listed: true; 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318; H331-H302-H312-H334-H314-H318
• GHS Precautionary statements: P260-P285-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: C6H5CONCS

DETAILS

Sigma Aldrich - 261653

Packaging
5, 25 g in glass bottle

REFERENCES

• Reactive isothiocyanate. Reaction with active methylene compounds such as ethyl cyanoacetate, malononitrile or acetylacetone gives N-benzoylthioamides which are useful intermediates in heterocyclic synthesis: Synthesis, 228 (1987). See also Ethyl 4-nitrophenylglyoxylate, L07579.