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3584-66-5 molecular structure
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5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole

ChemBase ID: 151471
Molecular Formular: C8H4Cl4N2
Molecular Mass: 269.94276
Monoisotopic Mass: 267.91285886
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)nc([nH]2)C(Cl)(Cl)Cl
Canonical SMILES:
Clc1ccc2c(c1)nc([nH]2)C(Cl)(Cl)Cl
InChI:
InChI=1S/C8H4Cl4N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
InChIKey:
SIZGSKQSWJIWFP-UHFFFAOYSA-N

Cite this record

CBID:151471 http://www.chembase.cn/molecule-151471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole
Synonyms
5-Chloro-2-(trichloromethyl)benzimidazole
5-氯-2-(三氯甲基)苯并咪唑
CAS Number
3584-66-5
EC Number
222-713-8
MDL Number
MFCD00005595
PubChem SID
24851551
162245624
PubChem CID
77134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
192538 external link Add to cart Please log in.
Data Source Data ID
PubChem 77134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.450481  H Acceptors
H Donor LogD (pH = 5.5) 3.7273965 
LogD (pH = 7.4) 3.7385147  Log P 3.7390018 
Molar Refractivity 59.7286 cm3 Polarizability 23.967106 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
223-224 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H4Cl4N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192538 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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