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153200-73-8 molecular structure
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(2H4)benzene-1,4-di(2H2)amine

ChemBase ID: 136799
Molecular Formular: C6H8N2
Molecular Mass: 108.14112
Monoisotopic Mass: 108.06874827
SMILES and InChIs

SMILES:
c1cc(ccc1N)N
Canonical SMILES:
Nc1ccc(cc1)N
InChI:
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
InChIKey:
CBCKQZAAMUWICA-UHFFFAOYSA-N

Cite this record

CBID:136799 http://www.chembase.cn/molecule-136799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H4)benzene-1,4-di(2H2)amine
IUPAC Traditional name
(2H4)benzene-1,4-di(2H2)amine
Synonyms
1,4-Benzenediamine-d8
1,4-Diaminobenzene-d8
1,4-Phenylenediamine-d8
1,4-二氨基苯-d8
对苯二胺-d8
1,4-苯二胺-d8
CAS Number
153200-73-8
MDL Number
MFCD00190417
PubChem SID
24872637
162231068
PubChem CID
16213504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491144 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66595453  LogD (pH = 7.4) 0.2688585 
Log P 0.3153939  Molar Refractivity 35.4588 cm3
Polarizability 12.634726 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-143 °C(lit.) expand Show data source
Boiling Point
267 °C(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1673 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25-36/37/38-40-42/43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
RID/ADR
UN 1673 6.1/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 116.03 by atom % calculation expand Show data source
Linear Formula
C6D4(ND2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491144 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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