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330-54-1 molecular structure
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1-(3,4-dichlorophenyl)-3,3-dimethylurea

ChemBase ID: 126874
Molecular Formular: C9H10Cl2N2O
Molecular Mass: 233.0945
Monoisotopic Mass: 232.01701831
SMILES and InChIs

SMILES:
Clc1ccc(NC(=O)N(C)C)cc1Cl
Canonical SMILES:
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl
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:126874 http://www.chembase.cn/molecule-126874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dichlorophenyl)-3,3-dimethylurea
IUPAC Traditional name
dynex
Synonyms
3-(3,4-Dichlorophenyl)-1,1-dimethylurea
DCMU
Diuron
Diuron solution
Diuron
3-(3,4-Dichlorophenyl)-1,1-dimethylurea
3-(3,4-二氯苯)-1,1-二甲基脲
敌草隆
敌草隆 溶液
3-(3,4-二氯苯基)-1,1-二甲基脲
CAS Number
330-54-1
EC Number
200-835-2
206-354-4
MDL Number
MFCD00018136
Beilstein Number
2215168
Merck Index
143382
PubChem SID
162221201
24869470
24899247
24893687
24868945
PubChem CID
3120
CHEBI ID
116509
CHEMBL
278489
Chemspider ID
3008
KEGG ID
C18428
Wikipedia Title
DCMU

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.179979  H Acceptors
H Donor LogD (pH = 5.5) 2.5328522 
LogD (pH = 7.4) 2.5328515  Log P 2.5328522 
Molar Refractivity 59.0007 cm3 Polarizability 22.021576 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
42 mg/L in water expand Show data source
Melting Point
157-160°C expand Show data source
158°C expand Show data source
Boiling Point
180°C expand Show data source
180-190°C dec. expand Show data source
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
Density
1.48 expand Show data source
1.48 g/cm3 expand Show data source
RTECS
YS8925000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
III expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
22-40-48/22-50/53 expand Show data source
Safety Statements
13-36/37-46-60-61 expand Show data source
16-36/37 expand Show data source
2-13-36/37-46-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H302-H351-H373-H410 expand Show data source
H351-H373-H400-H410-H302 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
P260-P281-P273-P301+P312-P405-P501A expand Show data source
P273-P281-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, 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
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Purity
≥98% expand Show data source
97% expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 500 mg expand Show data source
Empirical Formula (Hill Notation)
C9H10Cl2N2O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D2425 external link
包装
100 g in poly bottle
Sigma Aldrich - 45463 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45851 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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