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23951-03-3 molecular structure
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(4-2H)phenol

ChemBase ID: 135347
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:135347 http://www.chembase.cn/molecule-135347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-2H)phenol
IUPAC Traditional name
(4-2H)phenol
Synonyms
Phenol-4-d1
苯酚-4-d1
CAS Number
23951-03-3
MDL Number
MFCD01075468
PubChem SID
162229621
24874847
PubChem CID
12205411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
617482 external link Add to cart Please log in.
Data Source Data ID
PubChem 12205411 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 10.943184 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
1.082 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
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
Isotopic Purity
90 atom % D expand Show data source
Mol. Weight
mol wt 95.07 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6H5DO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 617482 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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