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

• ChemBase ID: 112084
• Molecular Formular: C6HCl4NO2
• Molecular Mass: 260.88964
• Monoisotopic Mass: 258.876139
• SMILES: [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H
• InChIKey: MTBYTWZDRVOMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrachloro-5-nitrobenzene
• IUPAC Traditional name: 1,2,3,4-tetrachloro-5-nitrobenzene
• Synonyms: 1,2,3,4-Tetrachloro-5-nitrobenzene; 2,3,4,5-TETRACHLORO NITRO BENZENE; 1,2,3,4-四氯-5-硝基苯

Database IDs

• CAS Number: 879-39-0
• EC Number: 212-906-5
• MDL Number: MFCD00007064
• Beilstein Number: 2273256
• PubChem SID: 162097518; 24861195
• PubChem CID: 13428

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: 20.204704 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB9625000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6HCl4NO2

DETAILS

MP Biomedicals - 05222473

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 34374

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