Home > Compound List > Compound details
108-70-3 molecular structure
click picture or here to close

1,3,5-trichlorobenzene

ChemBase ID: 3478
Molecular Formular: C6H3Cl3
Molecular Mass: 181.44702
Monoisotopic Mass: 179.93003314
SMILES and InChIs

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

Cite this record

CBID:3478 http://www.chembase.cn/molecule-3478.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 3.78538  LogD (pH = 7.4) 3.78538 
Log P 3.78538  Molar Refractivity 40.4724 cm3
Polarizability 16.021484 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 4.08  LOG S -3.77 
Solubility (Water) 3.10e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.6 mg/100 mL in water expand Show data source
Apperance
White solid expand Show data source
Melting Point
56-60 °C(lit.) expand Show data source
56-65°C expand Show data source
62-65 °C expand Show data source
62-65°C expand Show data source
63°C expand Show data source
64 - 65°C expand Show data source
Boiling Point
208 °C(lit.) expand Show data source
208°C expand Show data source
208°C expand Show data source
Flash Point
>110°C expand Show data source
107 °C expand Show data source
107°C (224.6°F) expand Show data source
126°C(258°F) expand Show data source
224.6 °F expand Show data source
Hydrophobicity(logP)
4.281 expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
DC2100100 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38-52/53 expand Show data source
22-51/53 expand Show data source
R:22 expand Show data source
R20 R21 R22 expand Show data source
Safety Statements
26-36-61 expand Show data source
36-61 expand Show data source
R expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
LD50
800 mg/kg (oral, rat)
3350 mg/kg (oral, mouse)
expand Show data source
GHS Hazard statements
H301-H411-H401 expand Show data source
H302 + H312 + H332-H315-H319-H335-H412 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338 expand Show data source
P273-P264-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C6H3Cl3 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank - DB03836 external link
Drug information: experimental
Sigma Aldrich - T54607 external link
Packaging
100 g in poly bottle
Sigma Aldrich - 36555 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle