1-isothiocyanato-4-methoxy-2-nitrobenzene

• ChemBase ID: 27709
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: [N+](=O)(c1cc(ccc1N=C=S)OC)[O-]
• 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: 1-Isothiocyanato-4-methoxy-2-nitrobenzene

Database IDs

• CAS Number: 23165-60-8
• MDL Number: MFCD00041380
• PubChem SID: 160991016
• 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: 56.9088 cm^3
• Polarizability: 20.43879 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false