1-isothiocyanato-4-nitrobenzene

• ChemBase ID: 146103
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: c1cc(ccc1N=C=S)[N+](=O)[O-]
• Canonical SMILES: S=C=Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
• InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-nitrobenzene
• IUPAC Traditional name: 4-nitrophenylisothiocyanate
• Synonyms: 4-Nitrophenyl isothiocyanate; 4-硝基苯硫代异氰酸酯; 4-硝基苯基异硫氰酸酯

Database IDs

• CAS Number: 2131-61-5
• EC Number: 218-359-9
• MDL Number: MFCD00007307
• Beilstein Number: 640027
• PubChem SID: 24857115; 162240302
• PubChem CID: 75044

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: 17.892656 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110°C; 110-112 °C(lit.)
• Boiling Point: 137-138 °C/11 mmHg(lit.); 137-138°C/11mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38-42
• Safety Statements: 22-26-36; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: O2NC6H4NCS

DETAILS

Sigma Aldrich - 283541

Packaging
5, 25 g in glass bottle