Home Bromides 861840-51-9
861840-51-9,MFCD20529140
Catalog No.:AA004TG4
861840-51-9 | Benzoic acid, 2-(bromomethyl)-6-iodo-, methyl ester
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1g
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Technical Information
Catalog Number:
AA004TG4
Chemical Name:
Benzoic acid, 2-(bromomethyl)-6-iodo-, methyl ester
CAS Number:
861840-51-9
Molecular Formula:
C9H8BrIO2
Molecular Weight:
354.9671
MDL Number:
MFCD20529140
IUPAC Name:
methyl 2-(bromomethyl)-6-iodobenzoate
InChI:
InChI=1S/C9H8BrIO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4H,5H2,1H3
InChI Key:
DTOLJTTUAHSMQR-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(I)cccc1CBr
Properties
Computed Properties
 
Complexity:
187  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.875g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.969g/mol
Monoisotopic Mass:
353.875g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  

Synonyms
 
methyl 2-(bromomethyl)-6-iodobenzoate 
861840-51-9 
AKOS015851478 
ACN-054385 
AS-36598 
TC-070676 
CS-0061815 
2-bromomethyl-6-iodo-benzoic acid methyl ester 
L-1265 
methyl 6-bromomethyl-2-iodobenzoate 
CID11268261 
Methyl 2-(bromomethyl)-6-iodo-benzoate 
Benzoic acid, 2-(bromomethyl)-6-iodo-, methyl ester 
Benzoic acid,2-(bromomethyl)-6-iodo-,methyl ester 
SCHEMBL1091533 
CTK8D4224 
DTXSID00460706 
DTOLJTTUAHSMQR-UHFFFAOYSA-N 
MFCD20529140 
ZINC34434499 
Literature
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