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610-57-1 molecular structure
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1-(chloromethyl)-2,4-dinitrobenzene

ChemBase ID: 148691
Molecular Formular: C7H5ClN2O4
Molecular Mass: 216.5786
Monoisotopic Mass: 215.99378433
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])CCl
Canonical SMILES:
ClCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H5ClN2O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4H2
InChIKey:
DARDYTBLZQDXBK-UHFFFAOYSA-N

Cite this record

CBID:148691 http://www.chembase.cn/molecule-148691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-2,4-dinitrobenzene
IUPAC Traditional name
1-(chloromethyl)-2,4-dinitrobenzene
Synonyms
2,4-Dinitrobenzyl chloride
α-Chloro-2,4-dinitrotoluene
α-氯-2,4-二硝基甲苯
2,4-二硝基氯化苄
CAS Number
610-57-1
EC Number
210-230-5
MDL Number
MFCD00007226
PubChem SID
24858577
162242866
PubChem CID
69125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
307262 external link Add to cart Please log in.
Data Source Data ID
PubChem 69125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4404564  LogD (pH = 7.4) 2.4404564 
Log P 2.4404564  Molar Refractivity 50.5743 cm3
Polarizability 17.969522 Å3 Polar Surface Area 91.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-36 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34-36/37 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
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
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
99% expand Show data source
Linear Formula
(O2N)2C6H3CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 307262 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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