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3535-88-4 molecular structure
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2-methoxy-5-(2-methylpropyl)aniline

ChemBase ID: 299027
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
CC(C)Cc1ccc(c(c1)N)OC
Canonical SMILES:
COc1ccc(cc1N)CC(C)C
InChI:
InChI=1S/C11H17NO/c1-8(2)6-9-4-5-11(13-3)10(12)7-9/h4-5,7-8H,6,12H2,1-3H3
InChIKey:
HCPDXFRQLHTUMG-UHFFFAOYSA-N

Cite this record

CBID:299027 http://www.chembase.cn/molecule-299027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-(2-methylpropyl)aniline
IUPAC Traditional name
2-methoxy-5-(2-methylpropyl)aniline
Synonyms
5-tert-Butyl-o-anisidine
5-tert-Butyl-2-methoxyaniline
CAS Number
3535-88-4
MDL Number
MFCD00026299
PubChem SID
180684558
PubChem CID
39237081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H55019 external link Add to cart Please log in.
Data Source Data ID
PubChem 39237081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6213236  LogD (pH = 7.4) 2.6754897 
Log P 2.6762264  Molar Refractivity 56.0134 cm3
Polarizability 21.28561 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29-30°C expand Show data source
Boiling Point
204-208°C expand Show data source
Flash Point
113°C(235°F) expand Show data source
Density
0.988 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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