1-isothiocyanato-4-methoxy-2-nitrobenzene

• ChemBase ID: 295799
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: COc1ccc(c(c1)[N+](=O)[O-])N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3
• InChIKey: YVARXELMRLSEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-isothiocyanato-4-methoxy-2-nitrobenzene
• Synonyms: 4-Methoxy-2-nitrophenyl isothiocyanate; 4-甲氧基-2-硝苯基异氰酸酯

Database IDs

• CAS Number: 23165-60-8
• EC Number: 000-000-0
• MDL Number: MFCD00041380
• Beilstein Number: 2728544
• PubChem SID: 180681330
• PubChem CID: 141006

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: 20.43879 Å^3
• Polar Surface Area: 64.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%