2-chloro-1-isothiocyanato-4-nitrobenzene

• ChemBase ID: 145420
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)N=C=S
• 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-4-nitrophenyl isothiocyanate; 2-氯-4-硝基异硫氰酸苯酯; 2-氯-4-硝基苯基硫代异氰酸酯

Database IDs

• CAS Number: 23165-64-2
• EC Number: 000-000-0
• MDL Number: MFCD00041244
• Beilstein Number: 2972987
• PubChem SID: 162239626; 24871071
• 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: 54.2462 cm^3
• Polarizability: 19.840553 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.); 95-99°C

Safety Information

• Storage Warning: 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: 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: 97%
• Linear Formula: ClC6H3(NO2)NCS

DETAILS

Sigma Aldrich - 474975

Packaging
2 g in glass bottle