1,2,3-trichloro-5-nitrobenzene

• ChemBase ID: 74312
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: Clc1c(c(cc(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: HHLCSFGOTLUREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20098-48-0
• EC Number: 243-511-6
• MDL Number: MFCD00061096
• Beilstein Number: 2505480
• PubChem SID: 162039231; 24865778
• PubChem CID: 88365

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: 18.155218 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 71°C; 68-71 °C(lit.); 68-71°C; 68-71°C
• Boiling Point: 247°C
• Flash Point: >110°C
• Density: 1.126
• Hydrophobicity(logP): 3.784

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: Cl3C6H2NO2

DETAILS

Sigma Aldrich - 411973

Packaging
5 g in glass bottle