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122062-68-4 molecular structure
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N-[1-(1H-1,2,3-benzotriazol-1-yl)ethyl]aniline

ChemBase ID: 140110
Molecular Formular: C14H14N4
Molecular Mass: 238.28776
Monoisotopic Mass: 238.12184647
SMILES and InChIs

SMILES:
CC(Nc1ccccc1)n1c2ccccc2nn1
Canonical SMILES:
CC(n1nnc2c1cccc2)Nc1ccccc1
InChI:
InChI=1S/C14H14N4/c1-11(15-12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)16-17-18/h2-11,15H,1H3
InChIKey:
HLIOCSMHAVCKMV-UHFFFAOYSA-N

Cite this record

CBID:140110 http://www.chembase.cn/molecule-140110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(1H-1,2,3-benzotriazol-1-yl)ethyl]aniline
IUPAC Traditional name
N-[1-(1,2,3-benzotriazol-1-yl)ethyl]aniline
Synonyms
α-Methyl-N-phenyl-1H-benzotriazole-1-methanamine
α-甲基-N-苯基-1H-苯并三唑-1-甲胺
CAS Number
122062-68-4
MDL Number
MFCD00439249
PubChem SID
24870576
162234354
PubChem CID
3451461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
469254 external link Add to cart Please log in.
Data Source Data ID
PubChem 3451461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.168572  H Acceptors
H Donor LogD (pH = 5.5) 3.0390263 
LogD (pH = 7.4) 3.0390902  Log P 3.039091 
Molar Refractivity 83.2087 cm3 Polarizability 28.228065 Å3
Polar Surface Area 42.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-131 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H14N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 469254 external link
Packaging
1 g in glass bottle
Application
Intermediate in the preparation of secondary aromatic amines, α-aminoalkylketones, and substituted tetrahydroquinolines.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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