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2100-42-7 molecular structure
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2-chloro-1,4-dimethoxybenzene

ChemBase ID: 7055
Molecular Formular: C8H9ClO2
Molecular Mass: 172.60886
Monoisotopic Mass: 172.02910721
SMILES and InChIs

SMILES:
c1c(c(cc(c1)OC)Cl)OC
Canonical SMILES:
COc1ccc(c(c1)Cl)OC
InChI:
InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
InChIKey:
QMXZSRVFIWACJH-UHFFFAOYSA-N

Cite this record

CBID:7055 http://www.chembase.cn/molecule-7055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,4-dimethoxybenzene
IUPAC Traditional name
1,4-dimethoxy-2-chlorobenzene
Synonyms
1-Chloro-2,5-dimethoxybenzene
2-Chloro-1,4-dimethoxybenzene
2-氯-1,4-二甲氧基苯
CAS Number
2100-42-7
EC Number
218-267-9
MDL Number
MFCD00008356
PubChem SID
160970362
PubChem CID
246724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2619479  LogD (pH = 7.4) 2.2619479 
Log P 2.2619479  Molar Refractivity 43.7892 cm3
Polarizability 17.270918 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
138°C/20mm expand Show data source
231-234°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.210 expand Show data source
Refractive Index
1.5470 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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