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611-98-3 molecular structure
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4-(4-aminobenzoyl)aniline

ChemBase ID: 148962
Molecular Formular: C13H12N2O
Molecular Mass: 212.24718
Monoisotopic Mass: 212.09496301
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)c1ccc(cc1)N)N
Canonical SMILES:
O=C(c1ccc(cc1)N)c1ccc(cc1)N
InChI:
InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2
InChIKey:
ZLSMCQSGRWNEGX-UHFFFAOYSA-N

Cite this record

CBID:148962 http://www.chembase.cn/molecule-148962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-aminobenzoyl)aniline
IUPAC Traditional name
4-(4-aminobenzoyl)aniline
Synonyms
4,4′-Diaminobenzophenone
4,4′-二氨基二苯甲酮
CAS Number
611-98-3
MDL Number
MFCD00038138
Beilstein Number
2211861
PubChem SID
162243132
24863549
24859695
PubChem CID
69149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7715608  LogD (pH = 7.4) 1.7747067 
Log P 1.7747469  Molar Refractivity 66.0343 cm3
Polarizability 24.266813 Å3 Polar Surface Area 69.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
243-247 °C expand Show data source
243-247 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36/37 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(H2NC6H4)2CO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 378259 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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