1,2,4-trichloro-5-nitrobenzene

• ChemBase ID: 89003
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: Clc1c(cc(c(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
• InChIKey: IBRBMZRLVYKVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-nitrobenzene
• IUPAC Traditional name: 2,4,5-trichloronitrobenzene
• Synonyms: 5-Nitro-1,2,4-trichlorobenzene; 1-Nitro-2,4,5-trichlorobenzene; 2,4,5-Trichloronitrobenzene; 1-NITRO-2,4,5-TRICHLOROBENZENE TECHNICAL GRADE; 1,2,4-trichloro-5-nitrobenzene

Database IDs

• CAS Number: 89-69-0
• EC Number: 201-931-7
• MDL Number: MFCD00007072
• PubChem SID: 162075889
• PubChem CID: 6983

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: 47.7971 cm^3
• Polarizability: 18.153482 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58°C
• Boiling Point: 150°C/15mm
• Hydrophobicity(logP): 3.704

Safety Information

• Storage Warning: Harmful
• RTECS: DC2275000

Product Information

• Purity: 95%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05211517

MP Biomedicals Rare Chemical collection