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108-44-1 molecular structure
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3-methylaniline

ChemBase ID: 89772
Molecular Formular: C7H9N
Molecular Mass: 107.15306
Monoisotopic Mass: 107.07349929
SMILES and InChIs

SMILES:
Nc1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)N
InChI:
InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
InChIKey:
JJYPMNFTHPTTDI-UHFFFAOYSA-N

Cite this record

CBID:89772 http://www.chembase.cn/molecule-89772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylaniline
IUPAC Traditional name
M-toluidine
Synonyms
m-TOLUIDINE
3-Methylaniline
m-Toluidine
m-Toluidine
3-Aminotoluene
3-Methylaniline
3-甲基苯胺
间甲苯胺
CAS Number
108-44-1
EC Number
203-583-1
MDL Number
MFCD00007808
Beilstein Number
635944
Merck Index
149536
PubChem SID
162076628
24873429
24869600
PubChem CID
7934

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5685256  LogD (pH = 7.4) 1.6564946 
Log P 1.6577413  Molar Refractivity 35.7996 cm3
Polarizability 13.263287 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
-30°C expand Show data source
-30°C expand Show data source
Boiling Point
203-204 °C(lit.) expand Show data source
203-204°C expand Show data source
203-204°C expand Show data source
Flash Point
186.8 °F expand Show data source
85°C expand Show data source
85°C(185°F) expand Show data source
86 °C expand Show data source
Density
0.992 expand Show data source
0.999 expand Show data source
0.999 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.567 expand Show data source
1.5670 expand Show data source
n20/D 1.567 expand Show data source
n20/D 1.567(lit.) expand Show data source
Storage Warning
Toxic/Light Sensitive/Keep Cold expand Show data source
RTECS
XU2800000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1708 expand Show data source
UN1708 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
II expand Show data source
Risk Statements
23/24/25-33-50 expand Show data source
Safety Statements
28-36/37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H400 expand Show data source
H301-H311-H331-H373-H400-H227 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
P280H-P273-P302+P352-P309-P310 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 1708 6.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218715 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 511218 external link
Packaging
1 L in glass bottle
5, 100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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