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119-15-3 molecular structure
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4-[(2,4-dinitrophenyl)amino]phenol

ChemBase ID: 109976
Molecular Formular: C12H9N3O5
Molecular Mass: 275.21696
Monoisotopic Mass: 275.0542204
SMILES and InChIs

SMILES:
Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1
Canonical SMILES:
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKey:
BCPQALWAROJVLE-UHFFFAOYSA-N

Cite this record

CBID:109976 http://www.chembase.cn/molecule-109976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2,4-dinitrophenyl)amino]phenol
IUPAC Traditional name
P-(2,4-dinitroaniline)phenol
Synonyms
2,4-Dinitro-4′-hydroxydiphenylamine
4-(2,4-Dinitroanilino)phenol
p-(2,4-DINITROANILINO)PHENOL
2,4-二硝基-4ˊ-羟基二苯胺
4-(2,4-二硝基苯胺)苯酚
CAS Number
119-15-3
EC Number
204-300-4
MDL Number
MFCD00007224
PubChem SID
162095409
PubChem CID
3858081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3858081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.928277  H Acceptors
H Donor LogD (pH = 5.5) 4.2895584 
LogD (pH = 7.4) 4.288296  Log P 4.2895746 
Molar Refractivity 71.1745 cm3 Polarizability 25.50754 Å3
Polar Surface Area 123.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191 °C (dec.)(lit.) expand Show data source
RTECS
SL3070000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
R:10 expand Show data source
Safety Statements
16-26-33-36/37/39 expand Show data source
S:9-16-29 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
70% expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
30% water expand Show data source
Linear Formula
(O2N)2C6H3NHC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213262 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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