1,2,3-trichloro-4-nitrobenzene

• ChemBase ID: 85754
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
• InChIKey: BGKIECJVXXHLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17700-09-3
• EC Number: 241-705-5
• MDL Number: MFCD00007063
• Beilstein Number: 2211951
• PubChem SID: 162072870; 24900289
• PubChem CID: 28697

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: 18.18143 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.); 53-56°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: DA6612000
• European Hazard Symbols: X; Harmful (Xn)
• 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
• Safety Statements: 26-36/37; 26-37/39
• 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
• RID/ADR: UN 1578 6.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - T55158

Packaging
10 g in glass bottle