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5805-39-0 molecular structure
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2-(1H-1,3-benzodiazol-2-yl)aniline

ChemBase ID: 14215
Molecular Formular: C13H11N3
Molecular Mass: 209.24654
Monoisotopic Mass: 209.09529737
SMILES and InChIs

SMILES:
c1(c2c(cccc2)N)[nH]c2c(n1)cccc2
Canonical SMILES:
Nc1ccccc1c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey:
YWNXHTNWOQHFRL-UHFFFAOYSA-N

Cite this record

CBID:14215 http://www.chembase.cn/molecule-14215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-yl)aniline
IUPAC Traditional name
2-(1H-1,3-benzodiazol-2-yl)aniline
Synonyms
2-(2-Aminophenyl)-1H-benzimidazole
2-(1H-Benzoimidazol-2-yl)-phenylamine
2-(1H-benzo[d]imidazol-2-yl)aniline
2-(2-Aminophenyl)benzimidazole
2-(1H-Benzo[d]imidazol-2-yl)aniline
2-(1H-benzimidazol-2-yl)aniline
2-(2-氨基苯基)-1H-苯并咪唑
CAS Number
5805-39-0
EC Number
227-361-9
MDL Number
MFCD00051496
PubChem SID
160977522
24883217
PubChem CID
79869

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.445181  H Acceptors
H Donor LogD (pH = 5.5) 2.3179872 
LogD (pH = 7.4) 2.4532619  Log P 2.4553483 
Molar Refractivity 74.7705 cm3 Polarizability 26.163555 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
211-215 °C(lit.) expand Show data source
213 - 215°C expand Show data source
Hydrophobicity(logP)
2.616 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H11N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642681 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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