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74920-45-9 molecular structure
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(1,2,3,4,5,6-14C6)benzoic acid

ChemBase ID: 131991
Molecular Formular: C7H6O2
Molecular Mass: 134.07659193
Monoisotopic Mass: 134.05623137
SMILES and InChIs

SMILES:
[14cH]1[14cH][14cH][14c]([14cH][14cH]1)C(=O)O
Canonical SMILES:
OC(=O)[14c]1[14cH][14cH][14cH][14cH][14cH]1
InChI:
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+2,2+2,3+2,4+2,5+2,6+2
InChIKey:
WPYMKLBDIGXBTP-YROCTSJKSA-N

Cite this record

CBID:131991 http://www.chembase.cn/molecule-131991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4,5,6-14C6)benzoic acid
IUPAC Traditional name
(1,2,3,4,5,6-14C6)benzoic acid
Synonyms
Benzoic acid-ring-UL-14C
CAS Number
74920-45-9
MDL Number
MFCD00055747
PubChem SID
24891419
24891667
162226268
PubChem CID
11768623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11768623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0752335  H Acceptors
H Donor LogD (pH = 5.5) 0.19342963 
LogD (pH = 7.4) -1.4835135  Log P 1.6308287 
Molar Refractivity 33.3142 cm3 Polarizability 12.654471 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)
Mass Shift
M+12 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
R expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2910 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
11-20/21/22-42/43 expand Show data source
20/21/22-42/43 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-36 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Extent of Labeling
1-15 mCi per mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B2920 external link
包装
serum bottle
Sigma Aldrich - B2670 external link
包装
screw cap bottle
Sigma Aldrich - 297178 external link
包装
sealed ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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