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527-54-8 molecular structure
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3,4,5-trimethylphenol

ChemBase ID: 150885
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
Cc1cc(cc(c1C)C)O
Canonical SMILES:
Oc1cc(C)c(c(c1)C)C
InChI:
InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
InChIKey:
FDQQNNZKEJIHMS-UHFFFAOYSA-N

Cite this record

CBID:150885 http://www.chembase.cn/molecule-150885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trimethylphenol
IUPAC Traditional name
3,4,5-trimethylphenol
Synonyms
3,4,5-Trimethylphenol
3,4,5-三甲基苯酚
CAS Number
527-54-8
EC Number
208-418-7
MDL Number
MFCD00002305
Beilstein Number
1907246
PubChem SID
24859957
162245045
24889691
PubChem CID
10696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.573295  H Acceptors
H Donor LogD (pH = 5.5) 3.209941 
LogD (pH = 7.4) 3.2096548  Log P 3.2099447 
Molar Refractivity 43.1625 cm3 Polarizability 16.236408 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
104-108°C expand Show data source
94-98 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2430 expand Show data source
UN2430 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2430 8/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3C6H2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 331384 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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