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65-85-0 molecular structure
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(1,2,3,4,5,6-12C6)benzoic acid

ChemBase ID: 137643
Molecular Formular: C7H6O2
Molecular Mass: 122.04644
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
[12cH]1[12cH][12cH][12c]([12cH][12cH]1)[12C](=O)O
Canonical SMILES:
O[12C](=O)[12c]1[12cH][12cH][12cH][12cH][12cH]1
InChI:
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+0,2+0,3+0,4+0,5+0,6+0,7+0
InChIKey:
WPYMKLBDIGXBTP-QZNDBYKSSA-N

Cite this record

CBID:137643 http://www.chembase.cn/molecule-137643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4,5,6-12C6)benzoic acid
IUPAC Traditional name
(1,2,3,4,5,6-12C6)benzoic acid
Synonyms
Benzoic acid-12C7
苯甲酸-12C7
CAS Number
65-85-0
EC Number
200-618-2
MDL Number
MFCD00198115
PubChem SID
162231905
PubChem CID
71310066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491861 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310066 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)
Melting Point
121-125 °C(lit.) expand Show data source
Boiling Point
249 °C(lit.) expand Show data source
Flash Point
121 °C expand Show data source
249.8 °F expand Show data source
Mass Shift
depleted expand Show data source
RTECS
DG0875000 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
1 expand Show data source
Risk Statements
37-41 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
H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Isotopic Purity
99.9 atom % 12C expand Show data source
Description
13C-depleted expand Show data source
Mol. Weight
mol wt 122.05 by atom % calculation expand Show data source
Linear Formula
12C6H512CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491861 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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