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89059-34-7 molecular structure
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(1,2,3,4,5,6-13C6)phenol

ChemBase ID: 148877
Molecular Formular: C6H6O
Molecular Mass: 100.06716903
Monoisotopic Mass: 100.06199384
SMILES and InChIs

SMILES:
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)O
Canonical SMILES:
O[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey:
ISWSIDIOOBJBQZ-IDEBNGHGSA-N

Cite this record

CBID:148877 http://www.chembase.cn/molecule-148877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2,3,4,5,6-13C6)phenol
IUPAC Traditional name
(1,2,3,4,5,6-13C6)phenol
Synonyms
Benzenol-13C6
Hydrozybenzene-13C6
NSC 36808-13C6
Phenol-13C6
Phenol-13C6
苯酚-13C6
CAS Number
89059-34-7
MDL Number
MFCD00145093
PubChem SID
162243049
24872569
PubChem CID
12205407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12205407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.01615  H Acceptors
H Donor LogD (pH = 5.5) 1.6696674 
LogD (pH = 7.4) 1.6686368  Log P 1.6696805 
Molar Refractivity 28.0389 cm3 Polarizability 10.938309 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
40-42 °C(lit.) expand Show data source
40-42°C expand Show data source
Boiling Point
182 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
1.139 g/mL at 25 °C expand Show data source
Mass Shift
M+6 expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1671 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
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-34-48/20/21/22-68 expand Show data source
Safety Statements
24/25-26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H331-H341-H373 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 1671 6.1/PG 2 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 100.01 by atom % calculation expand Show data source
Linear Formula
13C6H5OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 490504 external link
Packaging
100 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.
Toronto Research Chemicals - P318002 external link
13C-labelled Phenol (P318000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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