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3855-82-1 molecular structure
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dichloro(2H4)benzene

ChemBase ID: 140192
Molecular Formular: C6H4Cl2
Molecular Mass: 147.00196
Monoisotopic Mass: 145.96900549
SMILES and InChIs

SMILES:
c1cc(ccc1Cl)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:140192 http://www.chembase.cn/molecule-140192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dichloro(2H4)benzene
IUPAC Traditional name
dichloro(2H4)benzene
Synonyms
Tetradeutero-1,4-dichlorobenzene
1,4-Dichlorobenzene-d4
四氘代-1,4-二氯苯
1,4-二氯苯-d4
CAS Number
3855-82-1
MDL Number
MFCD00000605
Beilstein Number
2047072
PubChem SID
24867753
162234436
24859784
PubChem CID
123202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123202 external link

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 14.067807 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-54 °C(lit.) expand Show data source
Boiling Point
173 °C(lit.) expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
Density
1.274 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
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
3 expand Show data source
Risk Statements
36-40-50/53 expand Show data source
Safety Statements
36/37-46-60-61 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
GHS Hazard statements
H319-H351-H410 expand Show data source
GHS Precautionary statements
P273-P281-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Grade
analytical standard expand Show data source
Isotopic Purity
98% D expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Mol. Weight
mol wt 150.95 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D4Cl2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 329339 external link
Packaging
1, 5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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