2-chloro-1-isothiocyanato-4-nitrobenzene

• ChemBase ID: 27710
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: [N+](=O)(c1cc(c(N=C=S)cc1)Cl)[O-]
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2S/c8-6-3-5(10(11)12)1-2-7(6)9-4-13/h1-3H
• InChIKey: JSYNALWWKRNZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23165-64-2
• MDL Number: MFCD00041244
• PubChem SID: 160991017
• PubChem CID: 2757736

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: 19.840553 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false