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106-46-7 molecular structure
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1,4-dichlorobenzene

ChemBase ID: 92278
Molecular Formular: C6H4Cl2
Molecular Mass: 147.00196
Monoisotopic Mass: 145.96900549
SMILES and InChIs

SMILES:
Clc1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)Cl
InChI:
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey:
OCJBOOLMMGQPQU-UHFFFAOYSA-N

Cite this record

CBID:92278 http://www.chembase.cn/molecule-92278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dichlorobenzene
IUPAC Traditional name
paradi
PARA
Synonyms
p-Dichlorobenzene
1,4-Dichlorobenzene
p-DCB
PDB
Paramoth
Para crystals
Paracide
Moth Nuggets
para-Dichlorobenzene
p-Dichlorobenzene
1,4-Dichlorobenzene
1,4-二氯苯
CAS Number
106-46-7
EC Number
203-400-5
MDL Number
MFCD00000604
Beilstein Number
1680023
Merck Index
143057
PubChem SID
24893960
24872046
162078976
24861938
PubChem CID
4685
CHEMBL
190982
Chemspider ID
13866817
KEGG ID
C07092
Unique Ingredient Identifier
D149TYB5MK
Wikipedia Title
1,4-Dichlorobenzene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1813352  LogD (pH = 7.4) 3.1813352 
Log P 3.1813352  Molar Refractivity 35.6676 cm3
Polarizability 14.072669 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
10.5 mg/100 mL (20 °C) in water expand Show data source
Melting Point
52-54 °C(lit.) expand Show data source
52-55 °C expand Show data source
52-56°C expand Show data source
53.5°C expand Show data source
Boiling Point
173 °C(lit.) expand Show data source
173-174°C expand Show data source
174°C expand Show data source
Flash Point
150.8 °F expand Show data source
65°C(149°F) expand Show data source
66 °C expand Show data source
66 °C expand Show data source
Density
1.241 g/mL at 25 °C(lit.) expand Show data source
1.248 expand Show data source
1.25 g/cm3, solid expand Show data source
Vapor Pressure
1.03 mmHg ( 25 °C) expand Show data source
Vapor Density
5.07 (vs air) expand Show data source
RTECS
CZ4550000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
N
Carc.Cat.3
expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
Xn
expand Show data source
UN Number
3077 expand Show data source
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
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
36-40-50/53 expand Show data source
R36 R40 R50/53 expand Show data source
Safety Statements
36/37-46-60-61 expand Show data source
S2 S36/37 S46 S60 S61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
2
2
expand Show data source
GHS Hazard statements
H319-H351-H410 expand Show data source
H351-H400-H410-H302-H319 expand Show data source
GHS Precautionary statements
P273-P281-P305 + P351 + P338-P501 expand Show data source
P280-P281-P305+P351+P338-P301+P312-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Gene Information
human ... CYP2A6(1548)mouse ... Cyp2a5(13087) expand Show data source
Purity
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) 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
SAJ first grade expand Show data source
Packaging
ampule of 5000 mg expand Show data source
Empirical Formula (Hill Notation)
C6H4Cl2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D56829 external link
Packaging
100 g in poly bottle
3 kg in poly drum
Sigma Aldrich - 35775 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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