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1173022-97-3 molecular structure
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4-methoxy(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 135691
Molecular Formular: C8H8O3
Molecular Mass: 158.10324903
Monoisotopic Mass: 158.06747314
SMILES and InChIs

SMILES:
CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
Canonical SMILES:
CO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey:
ZEYHEAKUIGZSGI-WBJZHHNVSA-N

Cite this record

CBID:135691 http://www.chembase.cn/molecule-135691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
4-methoxy(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
4-Methoxybenzoic acid-(phenyl-13C6)
4-Methoxybenzoic acid-phenyl-13C6
CAS Number
1173022-97-3
MDL Number
MFCD09842723
PubChem SID
162229964
PubChem CID
71309376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678295 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3666883  H Acceptors
H Donor LogD (pH = 5.5) 0.3107569 
LogD (pH = 7.4) -1.4402987  Log P 1.4731574 
Molar Refractivity 39.7774 cm3 Polarizability 15.193499 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
182-185 °C expand Show data source
Flash Point
185 °C expand Show data source
365 °F expand Show data source
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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Empirical Formula (Hill Notation)
13C6C2H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678295 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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