1,2,4,5-tetrachloro-3-nitrobenzene

• ChemBase ID: 80325
• Molecular Formular: C6HCl4NO2
• Molecular Mass: 260.88964
• Monoisotopic Mass: 258.876139
• SMILES: [N+](=O)(c1c(c(cc(c1Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
• InChIKey: XQTLDIFVVHJORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachloro-3-nitrobenzene
• IUPAC Traditional name: 1,2,4,5-tetrachloro-3-nitrobenzene
• Synonyms: 1,2,4,5-tetrachloro-3-nitrobenzene; 2,3,5,6-TETRACHLORONITROBENZENE; 1,2,4,5-Tetrachloro-3-nitrobenzene; 1,2,4,5-Tetrachloro-3-nitrobenzene; Tecnazene; 四氯硝基苯; 四氯硝基苯

Database IDs

• CAS Number: 117-18-0
• EC Number: 204-178-2
• MDL Number: MFCD00007066
• Beilstein Number: 1973805
• PubChem SID: 162067445; 24898936; 24900478; 24869224
• PubChem CID: 8330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3294086
• LogD (pH = 7.4): 4.3294086
• Log P: 4.3294086
• Molar Refractivity: 52.6019 cm^3
• Polarizability: 20.201797 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °C(lit.)
• Boiling Point: 304 °C(lit.)

Safety Information

• RTECS: DC0175000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 24-37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 99%
• Grade: analytical standard; PESTANAL®, analytical standard; TraceCERT®
• Packaging: ampule of 1000 mg
• Description: qNMR Standard for organic solvents (8.5 ppm)
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: HC6Cl4NO2

DETAILS

MP Biomedicals - 05218654

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 40384

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemcial Shift: 7.8 - 8.4 ppm (chemical shifts may slightly vary depending on the experimental conditions)Suitable NMR solvents: CDCl3, DMSO-d6
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC
Protocols & Applications
Certified Standards for Quantitative 1H-NMR (qNMR)

Sigma Aldrich - 45672

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH