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13114-72-2 molecular structure
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3-methyl-1,1-diphenylurea

ChemBase ID: 146436
Molecular Formular: C14H14N2O
Molecular Mass: 226.27376
Monoisotopic Mass: 226.11061308
SMILES and InChIs

SMILES:
CNC(=O)N(c1ccccc1)c1ccccc1
Canonical SMILES:
CNC(=O)N(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
InChIKey:
IMFYAZJNDOZIFV-UHFFFAOYSA-N

Cite this record

CBID:146436 http://www.chembase.cn/molecule-146436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1,1-diphenylurea
IUPAC Traditional name
3-methyl-1,1-diphenylurea
Synonyms
3-Methyl-1,1-diphenylurea
3-甲基-1,1-二苯基脲
CAS Number
13114-72-2
EC Number
236-039-7
MDL Number
MFCD00043722
PubChem SID
24863181
162240632
PubChem CID
25711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
372900 external link Add to cart Please log in.
Data Source Data ID
PubChem 25711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.61847  H Acceptors
H Donor LogD (pH = 5.5) 2.6231112 
LogD (pH = 7.4) 2.6231112  Log P 2.6231112 
Molar Refractivity 67.3879 cm3 Polarizability 25.9291 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-174 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Linear Formula
(C6H5)2NCONHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 372900 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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