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(3-Iodo-benzyl)-carbamic acid tert-butyl ester , CAS No.263351-43-5
Discover (3-Iodo-benzyl)-carbamic acid tert-butyl ester by Aladdin Scientific in for only $344.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
tert-Butyl 3-iodobenzylcarbamate | 263351-43-5 | (3-IODO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER | Tert-butyl N-[(3-iodophenyl)methyl]carbamate | Carbamic acid, N-[(3-iodophenyl)methyl]-, 1,1-dimethylethyl ester | tert-Butyl (3-iodobenzyl)carbamate | tert-Butyl3-iodob
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Iodobenzenes
Alternative Parents
Aryl iodides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Iodobenzene - Aryl halide - Aryl iodide - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
tert-butyl N-[(3-iodophenyl)methyl]carbamate
INCHI
InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
JWXVKTCSHBWQRQ-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)I
Isomeric SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)I
Molecular Weight
333.17
Reaxy-Rn
8484079
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8484079&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
333.160 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
333.023 Da
Monoisotopic Mass
333.023 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
238.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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