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1173020-93-3 molecular structure
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4-bromo(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 135562
Molecular Formular: C7H5BrO2
Molecular Mass: 206.97332903
Monoisotopic Mass: 205.96742043
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)Br
Canonical SMILES:
OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
InChI:
InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
TUXYZHVUPGXXQG-IDEBNGHGSA-N

Cite this record

CBID:135562 http://www.chembase.cn/molecule-135562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
4-bromo(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
4-Bromobenzoic acid-(phenyl-13C6)
4′-Bromoacetophenone-(ring-13C6)
对溴苯甲酸-苯基-13C6
4′-溴苯乙酮-环-13C6
CAS Number
1173020-93-3
MDL Number
MFCD09842677
MFCD08702916
PubChem SID
162229836
PubChem CID
71309314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71309314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.043145  H Acceptors
H Donor LogD (pH = 5.5) 0.9314761 
LogD (pH = 7.4) -0.7342209  Log P 2.3995814 
Molar Refractivity 40.937 cm3 Polarizability 15.596894 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252-254 °C expand Show data source
49-51 °C(lit.) 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 204.94 by atom % calculation expand Show data source
mol wt 206.91 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6C2H7BrO expand Show data source
13C6CH5BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663972 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.
Sigma Aldrich - 634514 external link
包装
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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