1-isothiocyanato-2-methoxy-4-nitrobenzene

• ChemBase ID: 51984
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])OC)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3
• InChIKey: NXWXXLFRMVILJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methoxy-4-nitrobenzene
• Synonyms: 2-Methoxy-4-nitrophenyl isothiocyanate; 2-Methoxy-4-nitrophenyl isothiocyanate; 2-甲氧基-4-硝基异硫氰酸苯酯; 2-甲氧基-4-硝基苯基 异硫氰酸酯

Database IDs

• CAS Number: 190774-55-1
• EC Number: 000-000-0
• MDL Number: MFCD00041379
• Beilstein Number: 6924925
• PubChem SID: 162056747; 24871072
• PubChem CID: 610837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7773838
• LogD (pH = 7.4): 2.777384
• Log P: 2.777384
• Molar Refractivity: 55.9046 cm^3
• Polarizability: 20.437614 Å^3
• Polar Surface Area: 64.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C(lit.); 107-109°C; 110-111°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture 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
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• 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

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3OC6H3(NO2)NCS

DETAILS

Sigma Aldrich - 474983

Packaging
2 g in glass bottle
500 mg in glass bottle