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102-07-8 molecular structure
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1,3-diphenylurea

ChemBase ID: 5140
Molecular Formular: C13H12N2O
Molecular Mass: 212.24718
Monoisotopic Mass: 212.09496301
SMILES and InChIs

SMILES:
N(C(=O)Nc1ccccc1)c1ccccc1
Canonical SMILES:
O=C(Nc1ccccc1)Nc1ccccc1
InChI:
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKey:
GWEHVDNNLFDJLR-UHFFFAOYSA-N

Cite this record

CBID:5140 http://www.chembase.cn/molecule-5140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diphenylurea
IUPAC Traditional name
diphenylurea
1,3-diphenylurea
Synonyms
N,N'-Diphenylurea
1,3-DIPHENYLUREA
N,N′-Diphenylurea
1,3-Diphenylurea
1,3-Diphenylurea
N,N′-Diphenylurea
N,N'-diphenylurea
Carbanilide
CARBANILIDE
N,N'-二苯基脲
N,N′-二苯脲
碳酰苯胺
1,3-二苯基脲
1,3-二苯基脲
双苯基脲
CAS Number
102-07-8
EC Number
203-003-7
MDL Number
MFCD00003017
Beilstein Number
782650
Merck Index
141785
PubChem SID
99443967
160968570
24848383
24866922
PubChem CID
7595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.534016  H Acceptors
H Donor LogD (pH = 5.5) 3.1186547 
LogD (pH = 7.4) 3.118625  Log P 3.1186552 
Molar Refractivity 66.0528 cm3 Polarizability 24.090385 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.1  LOG S -3.37 
Solubility (Water) 9.12e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
238-243 °C expand Show data source
239-241 °C(lit.) expand Show data source
239-241°C expand Show data source
239-242°C expand Show data source
240-244°C expand Show data source
Boiling Point
260°C expand Show data source
260°C dec. expand Show data source
262 °C(lit.) expand Show data source
262°C expand Show data source
Density
1.239 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
FD9800000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(C6H5NH)2CO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157869 external link
Crystalline
MP Biomedicals - 05204358 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB07496 external link
Drug information: experimental
Sigma Aldrich - 43040 external link
Biochem/physiol Actions
N,N-Diphenylurea is urea derivative and an anti-viral pharmaceutical.
Sigma Aldrich - 142158 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction of diarylureas with alcohols and sulfuric acid provides a non-phosgene route to alkyl aryl carbamates: Chem. Ind. (London), 435 (1991). Further reaction with TMS chloride and triethylamine converts these to aryl isocyanates under mild conditions: Angew. Chem. Int. Ed., 7, 941 (1968).
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PATENTS

PATENTS

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INTERNET

INTERNET

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