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1711-02-0 molecular structure
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4-iodobenzoyl chloride

ChemBase ID: 91177
Molecular Formular: C7H4ClIO
Molecular Mass: 266.46353
Monoisotopic Mass: 265.89954043
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)I)Cl
Canonical SMILES:
ClC(=O)c1ccc(cc1)I
InChI:
InChI=1S/C7H4ClIO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H
InChIKey:
NJAKCIUOTIPYED-UHFFFAOYSA-N

Cite this record

CBID:91177 http://www.chembase.cn/molecule-91177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodobenzoyl chloride
IUPAC Traditional name
4-iodobenzoyl chloride
Synonyms
4-Iodobenzoyl chloride 98%
4-Iodobenzoyl chloride
p-Iodobenzoyl chloride
4-碘苯甲酰氯
CAS Number
1711-02-0
EC Number
216-974-7
MDL Number
MFCD00001058
Beilstein Number
774718
PubChem SID
162077881
24855184
PubChem CID
74373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.093103  LogD (pH = 7.4) 3.093103 
Log P 3.093103  Molar Refractivity 50.5352 cm3
Polarizability 19.390993 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-65°C expand Show data source
61-65°C expand Show data source
63-65 °C(lit.) expand Show data source
Boiling Point
120-121 °C/1 mmHg(lit.) expand Show data source
120-121°C/1mm expand Show data source
120-121°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
Moisture & Light Sensitive 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
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
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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
98% expand Show data source
Linear Formula
IC6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252123 external link
Application
Used in a synthesis of pyrroles from imines and acetylenes mediated by isocyanides versus palladium catalysis.1
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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