Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Custom Manufacturing

1-BENZYLOXY-3-IODOBENZENE

CAS：107623-21-2
MW:310.134
MF：C13H11IO

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Names and ldentifier
Properties
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-BENZYLOXY-3-IODOBENZENE

1.2 Synonyms: 1-Iodo-3-(phenylmethoxy)benzene; 3-(Benzyloxy)iodobenzene; 3-Benzyloxy-1-iodobenzene; 3-Iodo-1-(benzyloxy)benzene; Benzene, 1-iodo-3-(phenylmethoxy)-; Benzyl 3-iodophenyl ether; Benzyl 3-iodophenylether; Ether, benzyl m-iodophenyl; Ether,benzyl m-iodophenyl (6CI);

1.3 CAS No.: 107623-21-2

1.4 CID: 4228019

1.5 EINECS: 000-000-0

1.6 Molecular Formula: C13H11IO

1.7 Inchi: InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2

1.8 InChkey: QMKHOPJXDQAHBG-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)COC2=CC(=CC=C2)I

1.10 Isomers Smiles: C1=CC=C(C=C1)COC2=CC(=CC=C2)I

2. Properties

2.1 Appearance: solid

2.2 Storage: Light Sensitive. Ambient temperatures.

3. Safety and Handling

3.1 Sensitive: Light Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

107623-21-2Total: 5 Synthesis Route

626-02-8 109 Suppliers

107623-21-2 15 Suppliers

626-02-8 109 Suppliers

100-39-0 140 Suppliers

107623-21-2 15 Suppliers

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7. Precursor and Product

precursor:

100-51-6

100-44-7

100-39-0

626-02-8

product:

3769-41-3

24318-00-1

668477-50-7

946-80-5

58212-15-0

68792-12-1

916900-30-6

626-02-8

713-68-8

141090-48-4

8. Computed Properties

Molecular Weight：310.134g/mol
Molecular Formula：C₁₃H₁₁IO
Compound Is Canonicalized：True
XLogP3-AA：309.98546
Monoisotopic Mass：309.98546
Complexity：177
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：9.2
Heavy Atom Count：：15
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBwIAAAAgAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAgAAAADASimAIwBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==