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6830-78-0 molecular structure
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diphenyl-1,2,4,5-tetrazine

ChemBase ID: 131073
Molecular Formular: C14H10N4
Molecular Mass: 234.256
Monoisotopic Mass: 234.09054634
SMILES and InChIs

SMILES:
c1ccc(cc1)c1nnc(nn1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1nnc(nn1)c1ccccc1
InChI:
InChI=1S/C14H10N4/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12/h1-10H
InChIKey:
XAUWSIIGUUMHQQ-UHFFFAOYSA-N

Cite this record

CBID:131073 http://www.chembase.cn/molecule-131073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diphenyl-1,2,4,5-tetrazine
IUPAC Traditional name
diphenyl-1,2,4,5-tetrazine
Synonyms
3,6-Diphenyl-1,2,4,5-tetrazine
3,6-二苯基-1,2,4,5-四嗪
CAS Number
6830-78-0
MDL Number
MFCD00023646
PubChem SID
162225351
24865201
PubChem CID
23263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 3.0241663  LogD (pH = 7.4) 3.0241663 
Log P 3.0241663  Molar Refractivity 94.2492 cm3
Polarizability 27.388058 Å3 Polar Surface Area 51.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
196-198°C dec. expand Show data source
198 °C (dec.)(lit.) expand Show data source
RTECS
XF6863300 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C14H10N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 403555 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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