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1173023-06-7 molecular structure
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3,6-dichloro-2-methoxy(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 142978
Molecular Formular: C8H6Cl2O3
Molecular Mass: 226.99336903
Monoisotopic Mass: 225.98952844
SMILES and InChIs

SMILES:
CO[13c]1[13c]([13cH][13cH][13c]([13c]1C(=O)O)Cl)Cl
Canonical SMILES:
CO[13c]1[13c](Cl)[13cH][13cH][13c]([13c]1C(=O)O)Cl
InChI:
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey:
IWEDIXLBFLAXBO-WBJZHHNVSA-N

Cite this record

CBID:142978 http://www.chembase.cn/molecule-142978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dichloro-2-methoxy(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
3,6-dichloro-2-methoxy(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
3,6-Dichloro-2-methoxybenzoic acid-(ring-13C6)
Dicamba-(ring-13C6)
3,6-二氯-2-甲氧基苯甲酸-13C6 (环-13C6)
麦草畏-环-13C6
CAS Number
1173023-06-7
MDL Number
MFCD11616810
PubChem SID
162237204
PubChem CID
53442223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705306 external link Add to cart Please log in.
Data Source Data ID
PubChem 53442223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5424206  H Acceptors
H Donor LogD (pH = 5.5) -0.17369863 
LogD (pH = 7.4) -0.8282896  Log P 2.6812468 
Molar Refractivity 49.387 cm3 Polarizability 19.130964 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-116 °C expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
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
Risk Statements
22-41-52/53 expand Show data source
Safety Statements
26-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318-H412 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 226.94 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6C2H6Cl2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705306 external link
Packaging
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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