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15166-26-4 molecular structure
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1-chloro-2,4-diisocyanato-5-methylbenzene

ChemBase ID: 112141
Molecular Formular: C9H5ClN2O2
Molecular Mass: 208.6012
Monoisotopic Mass: 208.00395509
SMILES and InChIs

SMILES:
Cc1cc(Cl)c(cc1N=C=O)N=C=O
Canonical SMILES:
O=C=Nc1cc(N=C=O)c(cc1C)Cl
InChI:
InChI=1S/C9H5ClN2O2/c1-6-2-7(10)9(12-5-14)3-8(6)11-4-13/h2-3H,1H3
InChIKey:
AULVDVFFHZBVDO-UHFFFAOYSA-N

Cite this record

CBID:112141 http://www.chembase.cn/molecule-112141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2,4-diisocyanato-5-methylbenzene
IUPAC Traditional name
1-chloro-2,4-diisocyanato-5-methylbenzene
Synonyms
5-CHLORO-2,4-TOLUENE DIISOCYANATE
4-Chloro-6-methyl-1,3-phenylene diisocyanate
5-Chloro-2,4-toluene diisocyanate
4-氯-6-甲基间亚苯基二异氰酸酯
4-氯-6-甲基间苯基二异氰酸酯
CAS Number
15166-26-4
EC Number
000-000-0
MDL Number
MFCD00013846
Beilstein Number
2973097
PubChem SID
24871515
162097280
PubChem CID
4146246

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4146246 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9098232  LogD (pH = 7.4) 2.9098232 
Log P 2.9098232  Molar Refractivity 54.048 cm3
Polarizability 18.717817 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60°C expand Show data source
61-63°C expand Show data source
61-65 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
23-26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H2(CH3)(NCO)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222714 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 478482 external link
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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