1-iodo-2-isothiocyanatobenzene

• ChemBase ID: 137904
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: c1ccc(c(c1)N=C=S)I
• Canonical SMILES: S=C=Nc1ccccc1I
• InChI: InChI=1S/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: ODOTYLQYSDVPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-iodo-2-isothiocyanatobenzene
• Synonyms: 2-Iodophenyl isothiocyanate; 2-碘苯基 硫代异氰酸酯; 2-碘苯基异硫代氰酸酯

Database IDs

• CAS Number: 98041-44-2
• MDL Number: MFCD00041057
• Beilstein Number: 2716369
• PubChem SID: 24871185; 162232165
• PubChem CID: 145310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.924015
• LogD (pH = 7.4): 3.9240155
• Log P: 3.9240155
• Molar Refractivity: 56.4834 cm^3
• Polarizability: 21.104433 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.); 36-39°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34-36/37/38
• Safety Statements: 26-36-36/37/39-45; 9-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 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

Product Information

• Purity: 97%
• Linear Formula: IC6H4NCS