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619-23-8 molecular structure
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1-(chloromethyl)-3-nitrobenzene

ChemBase ID: 89455
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
ClCc1cc(ccc1)[N+](=O)[O-]
Canonical SMILES:
ClCc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
InChIKey:
APGGSERFJKEWFG-UHFFFAOYSA-N

Cite this record

CBID:89455 http://www.chembase.cn/molecule-89455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-3-nitrobenzene
IUPAC Traditional name
1-(chloromethyl)-3-nitrobenzene
Synonyms
3-(Chloromethyl)nitrobenzene
alpha-Chloro-3-nitrotoluene
3-Nitrobenzyl chloride 96%
1-(chloromethyl)-3-nitrobenzene
α-Chloro-3-nitrotoluene
3-Nitrobenzyl chloride
α-氯-3-硝基甲苯
3-硝基苄氯
3-硝基苄基氯
CAS Number
619-23-8
EC Number
210-586-1
MDL Number
MFCD00007272
Beilstein Number
742794
PubChem SID
24851471
24886519
162076335
PubChem CID
12078

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.500472  LogD (pH = 7.4) 2.500472 
Log P 2.500472  Molar Refractivity 42.2454 cm3
Polarizability 15.909962 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-47 °C expand Show data source
43-47 °C(lit.) expand Show data source
43-47°C expand Show data source
44-46°C expand Show data source
Boiling Point
150°C/3mm expand Show data source
85-87 °C/5 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Storage Warning
Corrosive expand Show data source
RTECS
XS9090000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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
≥90% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Linear Formula
O2NC6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 191167 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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