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443998-73-0 molecular structure
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3-(4-aminophenyl)benzonitrile

ChemBase ID: 142125
Molecular Formular: C13H10N2
Molecular Mass: 194.2319
Monoisotopic Mass: 194.08439833
SMILES and InChIs

SMILES:
c1cc(cc(c1)c1ccc(cc1)N)C#N
Canonical SMILES:
N#Cc1cccc(c1)c1ccc(cc1)N
InChI:
InChI=1S/C13H10N2/c14-9-10-2-1-3-12(8-10)11-4-6-13(15)7-5-11/h1-8H,15H2
InChIKey:
CYKMHHNPZOCBKT-UHFFFAOYSA-N

Cite this record

CBID:142125 http://www.chembase.cn/molecule-142125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-aminophenyl)benzonitrile
IUPAC Traditional name
3-(4-aminophenyl)benzonitrile
Synonyms
4′-Amino-[1,1′-biphenyl]-3-carbonitrile
4′-Aminobiphenyl-3-carbonitrile
3-(4-Aminophenyl)benzonitrile
4′-氨基-[1,1′-联苯]-3-腈
4′-氨基联苯-3-腈
3-(4-氨基苯基)苯甲腈
CAS Number
443998-73-0
MDL Number
MFCD04117364
PubChem SID
24883309
162236356
PubChem CID
1051654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
644021 external link Add to cart Please log in.
Data Source Data ID
PubChem 1051654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.636209  LogD (pH = 7.4) 2.6474955 
Log P 2.6476414  Molar Refractivity 61.6162 cm3
Polarizability 24.351877 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-132 °C(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-41-50 expand Show data source
Safety Statements
26-36/39-60-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H318-H332-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H10N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 644021 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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