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101-54-2 molecular structure
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1-N-phenylbenzene-1,4-diamine

ChemBase ID: 91153
Molecular Formular: C12H12N2
Molecular Mass: 184.23708
Monoisotopic Mass: 184.10004839
SMILES and InChIs

SMILES:
N(c1ccc(cc1)N)c1ccccc1
Canonical SMILES:
Nc1ccc(cc1)Nc1ccccc1
InChI:
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKey:
ATGUVEKSASEFFO-UHFFFAOYSA-N

Cite this record

CBID:91153 http://www.chembase.cn/molecule-91153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-phenylbenzene-1,4-diamine
N1-phenylbenzene-1,4-diamine
IUPAC Traditional name
N-phenyl-p-phenylenediamine
Synonyms
4-Aminodiphenylamine
N1-Phenylbenzene-1,4-diamine
4-(Phenylamino)aniline
p-AMINODIPHENYLAMINE, TECH
N1-Phenylbenzene-1,4-diamine
4-aminodiphenylamine
Variamine Blue RT Base
N-Phenyl-p-phenylenediamine
N-苯基-p-苯烯二胺
4-氨基二苯胺
对氨基二苯胺
N-苯基对苯二胺
CAS Number
101-54-2
EC Number
202-951-9
MDL Number
MFCD00007850
Beilstein Number
908935
PubChem SID
24854480
162077857
24846124
PubChem CID
7564

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3303084  LogD (pH = 7.4) 2.579904 
Log P 2.5842457  Molar Refractivity 59.2446 cm3
Polarizability 22.244463 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-72 °C expand Show data source
68-72 °C(lit.) expand Show data source
68-72°C expand Show data source
72-76°C expand Show data source
75°C expand Show data source
Boiling Point
354°C expand Show data source
354°C expand Show data source
Flash Point
193°C(379°F) expand Show data source
Density
1.09 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
ST3150000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38-43-51/53 expand Show data source
22-36-43 expand Show data source
R:22 expand Show data source
Safety Statements
24-26-37-61 expand Show data source
26-36 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H317-H335-H411-H401 expand Show data source
H302-H317-H319-H400 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5NHC6H4NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209366 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 241393 external link
Packaging
1 kg in glass bottle
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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