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M-CYMEN-5-AMINE)
CAS:
7544-54-9
MW:
149.23
MF:
C10H15N
 
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Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
M-CYMEN-5-AMINE)
1.2 Synonyms
3-isopropyl-5-methylaniline; 3-Methyl-5-(propan-2-yl)aniline; 3-methyl-5-propan-2-ylaniline; AKOS006337191; CTK5E1571; DTXSID30609101; GS2751; M-CYMEN-5-AMINE; ZINC98071661;
1.3 CAS No.
7544-54-9
1.4 CID
20616114
1.5 Molecular Formula
C10H15N
1.6 Inchi
InChI=1S/C10H15N/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7H,11H2,1-3H3
1.7 InChkey
HQRMXTLFAMXXGD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=CC(=C1)N)C(C)C
1.9 Isomers Smiles
CC1=CC(=CC(=C1)N)C(C)C
2. MSDS
2.
Hazard identification
2.1
Classification of the substance or mixture
no data available
2.2
GHS label elements, including precautionary statements
Pictogram(s)
no data available
Signal word
no data available
Hazard statement(s)
no data available
Precautionary statement(s)
Prevention
no data available
Response
no data available
Storage
no data available
Disposal
no data available
2.3
Other hazards which do not result in classification
no data available
View all
3. Synthesis Route
7544-54-9
Total: 1 Synthesis Route
535-77-3
10 Suppliers
7544-54-9
4. Precursor and Product
precursor:
535-77-3
product:
3228-03-3
5. Computed Properties
Molecular Weight:
149.23g/mol
Molecular Formula:
C
10
H
15
N
Compound Is Canonicalized:
True
Exact Mass:
2.7
XLogP3-AA:
149.120449483
Monoisotopic Mass:
149.120449483
Complexity:
120
Rotatable Bond Count:
1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
1
Topological Polar Surface Area:
26
Heavy Atom Count::
11
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADQiBGAAywIBAAACAAiRCQACCAAAgAgAAiAAAZIgIICKAkZGAIABgkAAIyAcQgMAOgAACQAAAAAAAAASAAAAAAAAAAAAAAA==
6. Realated Product Infomation
cymene
cas:25155-15-1
p-Cymene
cas:99-87-6
O-CYMENE
cas:527-84-4
M-CYMENE
cas:535-77-3
2-NITRO-4-CYMENE
cas:943-15-7
o-CYMEN-5-OL
cas:39660-61-2
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2.
Msds
3.
Synthesis Route
4.
Precursor and Product
5.
Computational chemical data
6.
Realated Product Infomation
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