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120-37-6 molecular structure
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3-(ethylamino)-4-methylphenol

ChemBase ID: 144899
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
CCNc1cc(ccc1C)O
Canonical SMILES:
Cc1ccc(cc1NCC)O
InChI:
InChI=1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3
InChIKey:
CTGSQPRDMHCIMM-UHFFFAOYSA-N

Cite this record

CBID:144899 http://www.chembase.cn/molecule-144899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(ethylamino)-4-methylphenol
IUPAC Traditional name
3-(ethylamino)-4-methylphenol
Synonyms
3-(Ethylamino)-p-cresol
3-Ethylamino-p-cresol
3-Ethylamino-4-methylphenol
3-(EthylaMino)-4-Methylphenol
3-(乙基氨基)-4-甲酚
3-乙基氨基-4-甲基苯酚
CAS Number
120-37-6
EC Number
204-391-0
MDL Number
MFCD00002382
Beilstein Number
3241548
PubChem SID
162239111
24856635
PubChem CID
8428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.126257  H Acceptors
H Donor LogD (pH = 5.5) 1.981126 
LogD (pH = 7.4) 2.01146  Log P 2.012688 
Molar Refractivity 48.0225 cm3 Polarizability 17.521748 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-92°C expand Show data source
85-87 °C(lit.) expand Show data source
Boiling Point
135-140°C/3mm expand Show data source
RTECS
SL4105000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
tech. 90% expand Show data source
Linear Formula
C2H5NHC6H3(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 275239 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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