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6828-35-9 molecular structure
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5-chloro-2-iodoaniline

ChemBase ID: 89051
Molecular Formular: C6H5ClIN
Molecular Mass: 253.46807
Monoisotopic Mass: 252.91552485
SMILES and InChIs

SMILES:
Nc1c(ccc(c1)Cl)I
Canonical SMILES:
Clc1ccc(c(c1)N)I
InChI:
InChI=1S/C6H5ClIN/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
InChIKey:
FEOMAFDDLHSVMO-UHFFFAOYSA-N

Cite this record

CBID:89051 http://www.chembase.cn/molecule-89051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-iodoaniline
IUPAC Traditional name
5-chloro-2-iodoaniline
Synonyms
5-Chloro-2-iodoaniline
2-Amino-4-chloroiodobenzene
5-Chloro-2-iodoaniline
5-氯-2-碘苯胺
CAS Number
6828-35-9
MDL Number
MFCD06738960
PubChem SID
162075937
PubChem CID
639697

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6769538  LogD (pH = 7.4) 2.6773045 
Log P 2.677309  Molar Refractivity 48.9257 cm3
Polarizability 18.616108 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
40-44 °C expand Show data source
40-44°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
110°C expand Show data source
Hydrophobicity(logP)
3.129 expand Show data source
Storage Warning
Light Sensitive expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
25-37/38-41-52/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClIN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685208 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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