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80441-87-8 molecular structure
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1-[(2H)oxy](2,4,6-2H3)benzene

ChemBase ID: 134738
Molecular Formular: C6H6O
Molecular Mass: 94.11124
Monoisotopic Mass: 94.04186481
SMILES and InChIs

SMILES:
c1ccc(cc1)O
Canonical SMILES:
Oc1ccccc1
InChI:
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey:
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Cite this record

CBID:134738 http://www.chembase.cn/molecule-134738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2H)oxy](2,4,6-2H3)benzene
IUPAC Traditional name
1-[(2H)oxy](2,4,6-2H3)benzene
Synonyms
Phenol-2,4,6-d3,OD
苯酚-2,4,6-d3,OD
CAS Number
80441-87-8
MDL Number
MFCD00145097
PubChem SID
24881355
162229014
PubChem CID
16217430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
591742 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217430 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 11.034553 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
40-42 °C(lit.) 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
1.116 g/mL at 25 °C expand Show data source
Mass Shift
M+4 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
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
98 atom % D expand Show data source
Mol. Weight
mol wt 98.06 by atom % calculation expand Show data source
Linear Formula
D3C6H2OD expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 591742 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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