1-iodo-4-isothiocyanatobenzene

• ChemBase ID: 101910
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: C(=Nc1ccc(I)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)I
• InChI: InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-iodo-4-isothiocyanatobenzene
• Synonyms: 4-Iodophenyl isothiocyanate; 4-iodophenyl isothiocyanate; 4-碘苯基异硫氰酸酯; 4-碘苯基异硫代氰酸酯

Database IDs

• CAS Number: 2059-76-9
• EC Number: 000-000-0
• MDL Number: MFCD00041091
• Beilstein Number: 2412143
• PubChem SID: 162088679; 24871189
• PubChem CID: 74938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.924014
• LogD (pH = 7.4): 3.9240155
• Log P: 3.9240155
• Molar Refractivity: 56.4834 cm^3
• Polarizability: 21.09476 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-76 °C(lit.); 74-78°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: IC6H4NCS

DETAILS

Sigma Aldrich - 475947

Packaging
1, 5 g in glass bottle