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1173019-03-8 molecular structure
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2-bromo(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 135555
Molecular Formular: C7H5BrO2
Molecular Mass: 206.97332903
Monoisotopic Mass: 205.96742043
SMILES and InChIs

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

Cite this record

CBID:135555 http://www.chembase.cn/molecule-135555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
2-bromo(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
2-Bromobenzoic acid-(phenyl-13C6)
2-Bromobenzoic acid-phenyl-13C6
CAS Number
1173019-03-8
MDL Number
MFCD09842720
PubChem SID
162229829
PubChem CID
71309311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
678228 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2514994  H Acceptors
H Donor LogD (pH = 5.5) 0.17080286 
LogD (pH = 7.4) -1.036349  Log P 2.3995814 
Molar Refractivity 40.937 cm3 Polarizability 15.599813 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
147-150 °C expand Show data source
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 206.91 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C6CH5BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678228 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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