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62001-29-0 molecular structure
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N-(1H-1,2,3-benzotriazol-1-ylmethyl)aniline

ChemBase ID: 151061
Molecular Formular: C13H12N4
Molecular Mass: 224.26118
Monoisotopic Mass: 224.1061964
SMILES and InChIs

SMILES:
c1ccc(cc1)NCn1c2ccccc2nn1
Canonical SMILES:
c1ccc(cc1)NCn1nnc2c1cccc2
InChI:
InChI=1S/C13H12N4/c1-2-6-11(7-3-1)14-10-17-13-9-5-4-8-12(13)15-16-17/h1-9,14H,10H2
InChIKey:
XEZLZOGOVRJQMO-UHFFFAOYSA-N

Cite this record

CBID:151061 http://www.chembase.cn/molecule-151061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-1,2,3-benzotriazol-1-ylmethyl)aniline
IUPAC Traditional name
N-(1,2,3-benzotriazol-1-ylmethyl)aniline
Synonyms
N-Phenylbenzotriazolemethanamine, mixture of Bt1 and Bt2 isomers
N-苯基苯并三唑甲胺,Bt1 和 Bt2 异构体混合物
CAS Number
62001-29-0
MDL Number
MFCD00160026
PubChem SID
24870294
162245220
PubChem CID
569724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
465615 external link Add to cart Please log in.
Data Source Data ID
PubChem 569724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.795195  H Acceptors
H Donor LogD (pH = 5.5) 2.8094823 
LogD (pH = 7.4) 2.8095572  Log P 2.8095582 
Molar Refractivity 78.3664 cm3 Polarizability 26.381624 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
137-143 °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
Empirical Formula (Hill Notation)
C13H12N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465615 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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