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330-54-1 molecular structure
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N'-(3,4-dichlorophenyl)-N,N-dimethylcarbamimidic acid

ChemBase ID: 105927
Molecular Formular: C9H10Cl2N2O
Molecular Mass: 233.0945
Monoisotopic Mass: 232.01701831
SMILES and InChIs

SMILES:
CN(C)/C(=N/c1cc(Cl)c(Cl)cc1)/O
Canonical SMILES:
O/C(=N\c1ccc(c(c1)Cl)Cl)/N(C)C
InChI:
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChIKey:
XMTQQYYKAHVGBJ-UHFFFAOYSA-N

Cite this record

CBID:105927 http://www.chembase.cn/molecule-105927.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-(3,4-dichlorophenyl)-N,N-dimethylcarbamimidic acid
IUPAC Traditional name
DCMU
Synonyms
Diuron
3-(3,4-DICHLOROPHENYL)-1,1-DIMETHYLUREA
CAS Number
330-54-1
EC Number
206-354-4
PubChem SID
162092898
PubChem CID
3120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02195138 external link Add to cart Please log in.
Data Source Data ID
PubChem 3120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.923031  H Acceptors
H Donor LogD (pH = 5.5) 2.0619526 
LogD (pH = 7.4) 2.8955972  Log P 2.8815563 
Molar Refractivity 60.1538 cm3 Polarizability 22.144636 Å3
Polar Surface Area 35.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157 °C expand Show data source
Density
ca. 450 kg/m3 (bulk density) expand Show data source
Vapor Pressure
2.3E-9 hPa at 20 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
YS8925000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2588 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:22-40-48/22-50/53 expand Show data source
Safety Statements
S:13-22-23-37-46-60-61 expand Show data source
EU Classification
T7 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
151 expand Show data source
Purity
~80% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02195138 external link
Yellow crystals
Purity: ~80%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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