Home > Compound List > Compound details
125945-98-4 molecular structure
click picture or here to close

(1,2,3,4,5,6-13C6)benzoic acid

ChemBase ID: 151179
Molecular Formular: C7H6O2
Molecular Mass: 128.07726903
Monoisotopic Mass: 128.05690846
SMILES and InChIs

SMILES:
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
Canonical SMILES:
OC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChI:
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
WPYMKLBDIGXBTP-IDEBNGHGSA-N

Cite this record

CBID:151179 http://www.chembase.cn/molecule-151179.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4,5,6-13C6)benzoic acid
IUPAC Traditional name
(1,2,3,4,5,6-13C6)benzoic acid
Synonyms
Benzoic acid-(ring-13C6)
Benzenecarboxylic Acid-13C6
Benzeneformic Acid-13C6
Benzenemethanoic Acid-13C6
Carboxybenzene-13C6
Dracylic Acid-13C6
E 210-13C6
HA 1-13C6
MENNO-Florades-13C6
NSC 149-13C6
Phenylcarboxylic Acid-13C6
Phenylformic Acid-13C6
Purox B-13C6
Retarder BA-13C6
Retardex-13C6
Salvo Liquid-13C6
Solvo Powder-13C6
Tenn-Plas-13C6
VevoVitall-13C6
Benzoic Acid-13C6
苯甲酸-环-13C6
CAS Number
125945-98-4
MDL Number
MFCD00143673
PubChem SID
162245336
PubChem CID
13000570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13000570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 
Acid pKa 4.0752335  H Acceptors
H Donor

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
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
22-37/38-41-42/43 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H317-H318-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 128.02 by atom % calculation expand Show data source
Linear Formula
13C6H5CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485691 external link
Packaging
500 mg in glass bottle
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle