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785-30-8 molecular structure
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4-amino-N-(4-aminophenyl)benzamide

ChemBase ID: 89397
Molecular Formular: C13H13N3O
Molecular Mass: 227.26182
Monoisotopic Mass: 227.10586205
SMILES and InChIs

SMILES:
Nc1ccc(cc1)C(=O)Nc1ccc(cc1)N
Canonical SMILES:
Nc1ccc(cc1)NC(=O)c1ccc(cc1)N
InChI:
InChI=1S/C13H13N3O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,14-15H2,(H,16,17)
InChIKey:
XPAQFJJCWGSXGJ-UHFFFAOYSA-N

Cite this record

CBID:89397 http://www.chembase.cn/molecule-89397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-(4-aminophenyl)benzamide
IUPAC Traditional name
4-amino-N-(4-aminophenyl)benzamide
Synonyms
4,4'-Diaminobenzanilide
4,4′-Diaminobenzanilide
4-Amino-N-(4-aminophenyl)benzamide
4,4'-Diaminobenzanilide
4,4′-二氨基苯酰替苯胺
4,4'-二氨基-苯甲酰苯胺
CAS Number
785-30-8
EC Number
212-321-5
MDL Number
MFCD00025361
Beilstein Number
2215469
PubChem SID
162076277
24871236
PubChem CID
69917

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.226553  H Acceptors
H Donor LogD (pH = 5.5) 1.3955376 
LogD (pH = 7.4) 1.4071292  Log P 1.4072787 
Molar Refractivity 70.9923 cm3 Polarizability 25.214857 Å3
Polar Surface Area 81.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-202°C expand Show data source
205-207 °C(lit.) expand Show data source
205-207°C expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
H2NC6H4CONHC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 476315 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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