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623-08-5 molecular structure
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N,4-dimethylaniline

ChemBase ID: 147308
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
Cc1ccc(cc1)NC
Canonical SMILES:
CNc1ccc(cc1)C
InChI:
InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3
InChIKey:
QCIFLGSATTWUQJ-UHFFFAOYSA-N

Cite this record

CBID:147308 http://www.chembase.cn/molecule-147308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,4-dimethylaniline
IUPAC Traditional name
N-methyl P-toluidine
Synonyms
N-Methyl-p-toluidine
N,4-dimethylaniline
N-甲基-对甲苯胺
CAS Number
623-08-5
EC Number
210-769-6
MDL Number
MFCD00025628
PubChem SID
24872886
162241498
PubChem CID
12165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8098102  LogD (pH = 7.4) 1.9571996 
Log P 1.9594454  Molar Refractivity 41.293 cm3
Polarizability 15.108622 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34 - 36°C expand Show data source
Boiling Point
212 °C(lit.) expand Show data source
Flash Point
181.4 °F expand Show data source
83 °C expand Show data source
Density
0.958 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.557(lit.) expand Show data source
Hydrophobicity(logP)
2.14 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 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
Risk Statements
23/24/25-33-52/53 expand Show data source
Safety Statements
28-36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H311 + H331-H373-H412 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 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 2810 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4NHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 494208 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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