Home > Compound List > Compound details
137-17-7 molecular structure
click picture or here to close

2,4,5-trimethylaniline

ChemBase ID: 84682
Molecular Formular: C9H13N
Molecular Mass: 135.20622
Monoisotopic Mass: 135.10479942
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)C)C)C
Canonical SMILES:
Cc1cc(N)c(cc1C)C
InChI:
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKey:
BMIPMKQAAJKBKP-UHFFFAOYSA-N

Cite this record

CBID:84682 http://www.chembase.cn/molecule-84682.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trimethylaniline
IUPAC Traditional name
2,4,5-trimethylaniline
Synonyms
Pseudocumidine
2,4,5-Trimethylaniline
2,4,5-Trimethylaniline solution
PSEUDOCUMIDINE
2,4,5-三甲基苯胺 溶液
CAS Number
137-17-7
EC Number
200-835-2
MDL Number
MFCD00025201
Beilstein Number
2352436
PubChem SID
24860065
162071798
PubChem CID
8717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5725276  LogD (pH = 7.4) 2.6829748 
Log P 2.6845841  Molar Refractivity 45.882 cm3
Polarizability 16.793442 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68°C expand Show data source
Flash Point
23 °F expand Show data source
-5 °C expand Show data source
Density
0.78 g/mL expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31039 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle