1-isothiocyanato-3-nitrobenzene

• ChemBase ID: 52520
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: c1(cc(ccc1)[N+](=O)[O-])N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
• InChIKey: OEZXLKSZOAWNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-3-nitrobenzene
• Synonyms: 3-Nitrophenyl isothiocyanate; 3-Nitrophenyl isothiocyanate; 3-硝基苯基异硫氰酸酯

Database IDs

• CAS Number: 3529-82-6
• EC Number: 000-000-0
• MDL Number: MFCD00041245
• Beilstein Number: 2094061
• PubChem SID: 162057283; 24872267
• PubChem CID: 19050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9350548
• LogD (pH = 7.4): 2.9350553
• Log P: 2.9350553
• Molar Refractivity: 49.4414 cm^3
• Polarizability: 17.892834 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 57-60 °C(lit.); 58-60°C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• RTECS: NX9110000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H4NCS

DETAILS

Sigma Aldrich - 487376

Packaging
10 g in glass bottle