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39959-59-6 molecular structure
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(4-iodophenyl)methanamine

ChemBase ID: 90804
Molecular Formular: C7H8IN
Molecular Mass: 233.04959
Monoisotopic Mass: 232.97014726
SMILES and InChIs

SMILES:
NCc1ccc(cc1)I
Canonical SMILES:
NCc1ccc(cc1)I
InChI:
InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKey:
KCGZGJOBKAXVSU-UHFFFAOYSA-N

Cite this record

CBID:90804 http://www.chembase.cn/molecule-90804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-iodophenyl)methanamine
IUPAC Traditional name
(4-iodophenyl)methanamine
Synonyms
(4-Iodophenyl)methylamine
4-Iodobenzylamine 97%
4-IODOBENZYLAMINE
4-Iodobenzyl amine
4-Iodobenzylamine
4-碘苄胺
CAS Number
39959-59-6
EC Number
000-000-0
MDL Number
MFCD00047933
Beilstein Number
2689605
PubChem SID
162077535
PubChem CID
2737533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.95670074  LogD (pH = 7.4) 0.007531338 
Log P 2.0279586  Molar Refractivity 47.8939 cm3
Polarizability 18.770426 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
46-48°C expand Show data source
46-48°C expand Show data source
Boiling Point
113-115°C/4mm expand Show data source
113-115°C/4mm expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Corrosive/Air Sensitive/Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
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
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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