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61921-33-3 molecular structure
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(2E)-3-(4-nitrophenyl)prop-2-enoyl chloride

ChemBase ID: 57158
Molecular Formular: C9H6ClNO3
Molecular Mass: 211.60184
Monoisotopic Mass: 211.00362074
SMILES and InChIs

SMILES:
c1c(ccc(c1)[N+](=O)[O-])/C=C/C(=O)Cl
Canonical SMILES:
ClC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H/b6-3+
InChIKey:
RUPXNPWALFDXJD-ZZXKWVIFSA-N

Cite this record

CBID:57158 http://www.chembase.cn/molecule-57158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-nitrophenyl)prop-2-enoyl chloride
IUPAC Traditional name
(2E)-3-(4-nitrophenyl)prop-2-enoyl chloride
Synonyms
(2E)-3-(4-Nitrophenyl)acryloyl chloride
trans-4-Nitrocinnamoyl chloride
反式-4-硝基肉桂酰氯
CAS Number
61921-33-3
MDL Number
MFCD00082549
PubChem SID
162061921
24862452
PubChem CID
5971362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5971362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6094  LogD (pH = 7.4) 2.6094 
Log P 2.6094  Molar Refractivity 54.2431 cm3
Polarizability 19.552206 Å3 Polar Surface Area 62.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-153 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
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 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false 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
GHS Precautionary statements
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
97% expand Show data source
Linear Formula
O2NC6H4CH=CHCOCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 364754 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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