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46047-18-1 molecular structure
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4-(1H-1,2,3,4-tetrazol-5-yl)aniline

ChemBase ID: 14633
Molecular Formular: C7H7N5
Molecular Mass: 161.16398
Monoisotopic Mass: 161.07014525
SMILES and InChIs

SMILES:
c1(c2[nH]nnn2)ccc(cc1)N
Canonical SMILES:
Nc1ccc(cc1)c1nnn[nH]1
InChI:
InChI=1S/C7H7N5/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey:
KTPONJJKCBOJCQ-UHFFFAOYSA-N

Cite this record

CBID:14633 http://www.chembase.cn/molecule-14633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-1,2,3,4-tetrazol-5-yl)aniline
4-(2H-1,2,3,4-tetrazol-5-yl)aniline
IUPAC Traditional name
4-(1H-1,2,3,4-tetrazol-5-yl)aniline
4-(2H-1,2,3,4-tetrazol-5-yl)aniline
Synonyms
4-(1H-1,2,3,4-tetrazol-5-yl)aniline
5-(4-Aminophenyl)-1H-tetrazole
4-(1H-Tetrazol-5-yl)aniline
4-(1H-Tetrazol-5-yl)-phenylamine
4-(2H-TETRAZOL-5-YL)-PHENYLAMINE
4-(1H-四唑-5-基)苯胺
CAS Number
46047-18-1
MDL Number
MFCD01219548
PubChem SID
160977940
PubChem CID
1079216

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.592529  H Acceptors
H Donor LogD (pH = 5.5) 1.1679795 
LogD (pH = 7.4) 0.9643195  Log P 1.1719033 
Molar Refractivity 58.1206 cm3 Polarizability 16.7956 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
ca 265°C dec. expand Show data source
Hydrophobicity(logP)
0.408 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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