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1173019-34-5 molecular structure
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3,6-dichloro-2-hydroxy(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 142979
Molecular Formular: C7H4Cl2O3
Molecular Mass: 212.96678903
Monoisotopic Mass: 211.97387838
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13c]([13c]([13c]1Cl)C(=O)O)O)Cl
Canonical SMILES:
Cl[13c]1[13cH][13cH][13c]([13c]([13c]1O)C(=O)O)Cl
InChI:
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
FKIKPQHMWFZFEB-IDEBNGHGSA-N

Cite this record

CBID:142979 http://www.chembase.cn/molecule-142979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dichloro-2-hydroxy(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
3,6-dichloro-2-hydroxy(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
3,6-Dichlorosalicylic acid-(ring-13C6)
3,6-Dichloro-2-hydroxybenzoic acid-(ring-13C6)
3,6-二氯水杨酸-13C6 (环-13C6)
3,6-二氯-2-羟基苯甲酸-环-13C6
CAS Number
1173019-34-5
MDL Number
MFCD11656124
PubChem SID
162237205
PubChem CID
53442224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705810 external link Add to cart Please log in.
Data Source Data ID
PubChem 53442224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6052201  H Acceptors
H Donor LogD (pH = 5.5) -0.18847615 
LogD (pH = 7.4) -0.3431478  Log P 3.1853528 
Molar Refractivity 44.9047 cm3 Polarizability 17.25779 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-39 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 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 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 212.91 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6CH4Cl2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705810 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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