1-iodo-3-isothiocyanatobenzene

• ChemBase ID: 140162
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: c1cc(cc(c1)I)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)I
• InChI: InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: LKCSXVAACHUTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-iodo-3-isothiocyanatobenzene
• Synonyms: 3-Iodophenyl isothiocyanate; 3-碘苯基异硫代氰酸酯; 3-碘代苯基异硫氰酸酯

Database IDs

• CAS Number: 3125-73-3
• EC Number: 000-000-0
• MDL Number: MFCD00041074
• Beilstein Number: 2802538
• PubChem SID: 162234406; 24871187
• PubChem CID: 151083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9240143
• LogD (pH = 7.4): 3.9240155
• Log P: 3.9240155
• Molar Refractivity: 56.4834 cm^3
• Polarizability: 21.095188 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C; 45-48 °C(lit.)

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 22-36-43
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319-H413; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H4NCS

DETAILS

Sigma Aldrich - 475939

Packaging
5 g in glass bottle