1,3,5-trichlorobenzene

• ChemBase ID: 3478
• Molecular Formular: C6H3Cl3
• Molecular Mass: 181.44702
• Monoisotopic Mass: 179.93003314
• SMILES: Clc1cc(Cl)cc(Cl)c1
• Canonical SMILES: Clc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: XKEFYDZQGKAQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichlorobenzene
• IUPAC Traditional name: 1,3,5-trichloro-benzene; 1,3,5-trichlorobenzene
• Synonyms: 1,3,5-Trichloro-Benzene; 1,3,5-Trichlorobenzene; sym-Trichlorobenzene; 1,3,5-Trichlorobenzene; 1,3,5-三氯苯

Database IDs

• CAS Number: 108-70-3
• EC Number: 203-608-6
• MDL Number: MFCD00000585
• Beilstein Number: 1635233
• Merck Index: 149632
• PubChem SID: 24862537; 46508462; 24900283; 160966917; 24867746
• PubChem CID: 7950
• CHEBI ID: 49916
• CHEMBL: 44228
• Chemspider ID: 7662
• DrugBank ID: DB03836
• Wikipedia Title: 1,3,5-Trichlorobenzene

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.78538
• LogD (pH = 7.4): 3.78538
• Log P: 3.78538
• Molar Refractivity: 40.4724 cm^3
• Polarizability: 16.021484 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.08
• LOG S: -3.77
• Solubility (Water): 3.10e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.6 mg/100 mL in water
• Apperance: White solid
• Melting Point: 56-60 °C(lit.); 56-65°C; 62-65 °C; 62-65°C; 63°C; 64 - 65°C
• Boiling Point: 208 °C(lit.); 208°C; 208°C
• Flash Point: >110°C; 107 °C; 107°C (224.6°F); 126°C(258°F); 224.6 °F
• Hydrophobicity(logP): 4.281

Safety Information

• Storage Warning: Harmful
• RTECS: DC2100100
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-52/53; 22-51/53; R:22; R20 R21 R22
• Safety Statements: 26-36-61; 36-61; R; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• LD50: 800 mg/kg (oral, rat); 3350 mg/kg (oral, mouse)
• GHS Hazard statements: H301-H411-H401; H302 + H312 + H332-H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C6H3Cl3

DETAILS

DrugBank - DB03836

Drug information: experimental

Sigma Aldrich - T54607

Packaging
100 g in poly bottle

Sigma Aldrich - 36555

Legal Information
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