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7051-16-3 molecular structure
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1-chloro-3,5-dimethoxybenzene

ChemBase ID: 88922
Molecular Formular: C8H9ClO2
Molecular Mass: 172.60886
Monoisotopic Mass: 172.02910721
SMILES and InChIs

SMILES:
Clc1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(OC)cc(c1)Cl
InChI:
InChI=1S/C8H9ClO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
InChIKey:
WQHNWJBSROXROL-UHFFFAOYSA-N

Cite this record

CBID:88922 http://www.chembase.cn/molecule-88922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3,5-dimethoxybenzene
IUPAC Traditional name
1-chloro-3,5-dimethoxybenzene
Synonyms
1-Chloro-3,5-dimethoxybenzene
1-Chloro-3,5-dimethoxybenzene
5-Chloro-1,3-dimethoxybenzene
1-氯-3,5-二甲氧基苯
CAS Number
7051-16-3
EC Number
230-330-2
MDL Number
MFCD00008382
Beilstein Number
2327304
PubChem SID
24852560
162075818
PubChem CID
81502

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 17.254726 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)
Melting Point
32-36°C expand Show data source
34-36 °C(lit.) expand Show data source
Boiling Point
234°C expand Show data source
Flash Point
112 °C expand Show data source
112°C(233°F) expand Show data source
233.6 °F expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CZ0320000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H3(OCH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210708 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 209252 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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