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285977-71-1 molecular structure
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phenyl(13C,2H2)methanol

ChemBase ID: 147014
Molecular Formular: C7H8O
Molecular Mass: 109.13047484
Monoisotopic Mass: 109.06086971
SMILES and InChIs

SMILES:
[13CH2](c1ccccc1)O
Canonical SMILES:
O[13CH2]c1ccccc1
InChI:
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
InChIKey:
WVDDGKGOMKODPV-PTQBSOBMSA-N

Cite this record

CBID:147014 http://www.chembase.cn/molecule-147014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl(13C,2H2)methanol
IUPAC Traditional name
phenyl(13C,2H2)methanol
Synonyms
Benzyl alcohol-α-13C-α,α-d2
苄醇-α-13C-α,α-d2
CAS Number
285977-71-1
MDL Number
MFCD00083905
PubChem SID
162241206
24872701
PubChem CID
16213529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491926 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.019332  H Acceptors
H Donor LogD (pH = 5.5) 1.205896 
LogD (pH = 7.4) 1.205896  Log P 1.205896 
Molar Refractivity 32.8739 cm3 Polarizability 12.796254 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)
Melting Point
-16--13 °C(lit.) expand Show data source
Boiling Point
203-205 °C(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.074 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.54(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 111.10 by atom % calculation expand Show data source
Linear Formula
C6H513CD2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491926 external link
Packaging
500 mg in ampule
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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