1,3,5-trichloro-2-nitrobenzene

• ChemBase ID: 152452
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: c1c(cc(c(c1Cl)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
• InChIKey: AEBJDOTVYMITIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-nitrobenzene
• IUPAC Traditional name: 1,3,5-trichloro-2-nitrobenzene
• Synonyms: 1,3,5-Trichloro-2-nitrobenzene; 2-Nitro-1,3,5-trichlorobenzene; 2,4,6-Trichloronitrobenzene; 1,3,5-三氯-2-硝基苯

Database IDs

• CAS Number: 18708-70-8
• EC Number: 242-518-1
• MDL Number: MFCD00014690
• Beilstein Number: 2213282
• PubChem SID: 24869544; 162246597; 24889471
• PubChem CID: 29228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.725364
• LogD (pH = 7.4): 3.725364
• Log P: 3.725364
• Molar Refractivity: 46.7929 cm^3
• Polarizability: 18.161919 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 68-73°C; 70-72 °C

Safety Information

• European Hazard Symbols: Toxic (T); X
• UN Number: 1578; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 23/24/25-33
• Safety Statements: 26-36/37; 28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H413; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1578 6.1/PG 2

Product Information

• Purity: ~85% (HPLC); 98+%
• Grade: analytical standard, for environmental analysis; technical
• Empirical Formula (Hill Notation): C6H2Cl3NO2

DETAILS

Sigma Aldrich - 91315

Packaging
25 g in glass bottle