1-(2-chloroethoxy)-4-nitrobenzene

• ChemBase ID: 44664
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1cc(ccc1OCCCl)[N+](=O)[O-]
• Canonical SMILES: ClCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,5-6H2
• InChIKey: OBCFOPGCTNULTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(2-chloroethoxy)-4-nitrobenzene
• Synonyms: 1-(2-Chloroethoxy)-4-nitrobenzene; β-Chloro-4-nitrophenethole; 1-(2-Chloroethoxy)-4-nitrobenzene; 2-氯乙基 4-硝基苯基醚

Database IDs

• CAS Number: 3383-72-0
• EC Number: 425-790-8
• MDL Number: MFCD00674505
• Beilstein Number: 2097342
• PubChem SID: 24854777; 162049427
• PubChem CID: 2764587

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4200485
• LogD (pH = 7.4): 2.4200485
• Log P: 2.4200485
• Molar Refractivity: 49.1892 cm^3
• Polarizability: 18.469418 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; ≥97.0% (HPLC); 95+%
• Impurities: ≤1% water
• Loss on Drying: ≤1.5% loss on drying
• Empirical Formula (Hill Notation): C8H8ClNO3