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96210-87-6 molecular structure
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1-[(2H)oxy]-4-(2-{4-[(2H)oxy](2H4)phenyl}(2H6)propan-2-yl)(2H4)benzene

ChemBase ID: 146233
Molecular Formular: C15H16O2
Molecular Mass: 228.28634
Monoisotopic Mass: 228.11502975
SMILES and InChIs

SMILES:
c1cc(ccc1C(c1ccc(cc1)O)(C)C)O
Canonical SMILES:
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI:
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKey:
IISBACLAFKSPIT-UHFFFAOYSA-N

Cite this record

CBID:146233 http://www.chembase.cn/molecule-146233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2H)oxy]-4-(2-{4-[(2H)oxy](2H4)phenyl}(2H6)propan-2-yl)(2H4)benzene
IUPAC Traditional name
1-[(2H)oxy]-4-(2-{4-[(2H)oxy](2H4)phenyl}(2H6)propan-2-yl)(2H4)benzene
Synonyms
2,2-Bis(4-hydroxyphenyl)propane-d16
Bisphenol A-d16
2,2-双(4-羟基苯基)丙烷-d16
双酚 A-d16
CAS Number
96210-87-6
PubChem SID
24868656
162240432
PubChem CID
16212886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
451835 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.779356  H Acceptors
H Donor LogD (pH = 5.5) 4.044953 
LogD (pH = 7.4) 4.0431747  Log P 4.0449753 
Molar Refractivity 79.2751 cm3 Polarizability 26.792822 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-159 °C(lit.) expand Show data source
Boiling Point
220 °C/4 mmHg(lit.) expand Show data source
Mass Shift
M+16 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37-41-43-52-62 expand Show data source
Safety Statements
26-36/37-39-46-61 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
H317-H318-H335-H361 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 244.06 by atom % calculation expand Show data source
Linear Formula
(CD3)2C(C6D4OD)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 451835 external link
Packaging
1 g in glass bottle
250 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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