1-chloro-2-isothiocyanato-4-nitrobenzene

• ChemBase ID: 51948
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Cl)N=C=S
• Canonical SMILES: S=C=Nc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(10(11)12)3-7(6)9-4-13/h1-3H
• InChIKey: QSSZYQDXSYYXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanato-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-isothiocyanato-4-nitrobenzene
• Synonyms: 2-Chloro-5-nitrophenyl isothiocyanate

Database IDs

• CAS Number: 57135-68-9
• MDL Number: MFCD00060632
• PubChem SID: 162056711
• PubChem CID: 92681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5390997
• LogD (pH = 7.4): 3.5391
• Log P: 3.5391
• Molar Refractivity: 55.2504 cm^3
• Polarizability: 19.8415 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false