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M29304

Sigma-Aldrich

N-Methylaniline

98%

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Synonym(s):
Monomethylaniline
Linear Formula:
C6H5NHCH3
CAS Number:
100-61-8
Molecular Weight:
107.15
Beilstein:
741982
EC Number:
202-870-9
MDL number:
MFCD00008283
UNSPSC Code:
12352100
PubChem Substance ID:
24896781
NACRES:
NA.22

Quality Level

200

Assay

98%

form

liquid

refractive index

n20/D 1.571 (lit.)

bp

196 °C (lit.)

mp

−57 °C (lit.)

density

0.989 g/mL at 25 °C (lit.)

SMILES string

CNc1ccccc1

InChI

1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3

InChI key

AFBPFSWMIHJQDM-UHFFFAOYSA-N

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Application

N-Methylaniline is a general reagent used:
  • In the preparation of phosphoramidite ligands for the rhodium-catalyzed asymmetric hydroboration.
  • As a formylating reagent in the C3-selective formylation of indoles.
  • In the synthesis of a rhodol-based fluorescent probe, HKGreen-3, for sensing peroxynitrite.
  • As a key starting material in the synthesis of AKT (protein kinase B) inhibitor-IV.

Signal Word

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Irrit. 2 - STOT RE 2 Oral

Target Organs

Liver,spleen,Bone marrow

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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Efficient amide-directed catalytic asymmetric hydroboration.
Smith S M, et al.
Journal of the American Chemical Society, 130(12), 3734-3735 (2008)
Synthesis and biological evaluation of analogues of AKT (protein kinase B) inhibitor-IV.
Sun Q, et al.
Journal of Medicinal Chemistry, 54(5), 1126-1139 (2011)
HKGreen-3: a rhodol-based fluorescent probe for peroxynitrite.
Peng T and Yang D
Organic Letters, 12(21), 4932-4935 (2010)
S Ramalingam et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 76(1), 84-92 (2010-03-26)
The FTIR and FTRaman spectra of 2-bromo-4-methyl aniline (2-B-4-MA) molecule have been recorded using Brucker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated using the Hartree-Fock (HF)
V Kameshwara Rao et al.
Bioorganic & medicinal chemistry letters, 21(12), 3511-3514 (2011-05-27)
An efficient and economical method was developed for the synthesis of 3-substituted indoles by one-pot three-component coupling reaction of a substituted or unsubstituted benzaldehyde, N-methylaniline, and indole or N-methylindole using Yb(OTf)(3)-SiO(2) as a catalyst. All the synthesized compounds were evaluated
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