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161117-84-6 molecular structure
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tert-butyl N-(2-iodophenyl)carbamate

ChemBase ID: 144592
Molecular Formular: C11H14INO2
Molecular Mass: 319.13883
Monoisotopic Mass: 319.00692669
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)Nc1ccccc1I
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccccc1I
InChI:
InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h4-7H,1-3H3,(H,13,14)
InChIKey:
PPYKNLRMZVGYQL-UHFFFAOYSA-N

Cite this record

CBID:144592 http://www.chembase.cn/molecule-144592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-iodophenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-iodophenyl)carbamate
Synonyms
1-(tert-Butoxycarbonylamino)-2-iodobenzene
N-Boc-2-iodoaniline
1-(叔丁氧羰基氨基)-2-碘苯
N-Boc-2-碘苯胺
CAS Number
161117-84-6
MDL Number
MFCD07369726
PubChem SID
162238804
24883524
PubChem CID
10245369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
647314 external link Add to cart Please log in.
Data Source Data ID
PubChem 10245369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.484889  H Acceptors
H Donor LogD (pH = 5.5) 3.8131514 
LogD (pH = 7.4) 3.813148  Log P 3.8131514 
Molar Refractivity 69.7127 cm3 Polarizability 26.59066 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85-95 °C/0.5 mmHg(lit.) expand Show data source
Density
1.277 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5690(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/37/38-50/53 expand Show data source
Safety Statements
26-36/37-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H14INO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647314 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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