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93951-75-8 molecular structure
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dimethyl(2H3)phenol

ChemBase ID: 139717
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
c1cc(c(cc1C)C)O
Canonical SMILES:
Cc1ccc(c(c1)C)O
InChI:
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChIKey:
KUFFULVDNCHOFZ-UHFFFAOYSA-N

Cite this record

CBID:139717 http://www.chembase.cn/molecule-139717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl(2H3)phenol
IUPAC Traditional name
dimethyl(2H3)phenol
Synonyms
2,4-Dimethylphenol-3,5,6-d3
2,4-二甲基苯酚-3,5,6-d3
CAS Number
93951-75-8
MDL Number
MFCD00142826
PubChem SID
162233965
24882132
PubChem CID
16217610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
613975 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.714242  H Acceptors
H Donor LogD (pH = 5.5) 2.6965206 
LogD (pH = 7.4) 2.6963139  Log P 2.6965232 
Molar Refractivity 38.1213 cm3 Polarizability 14.48637 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
22-23 °C(lit.) expand Show data source
Boiling Point
211-212 °C(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
UN Number
2261 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
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H311-H314 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2261 6.1/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 125.13 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C8D3H7O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 613975 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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