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177956-45-5

177956-45-5 | Benzoic acid, 4-bromo-3,5-bis(phenylmethoxy)-

CAS No: 177956-45-5 Catalog No: AG0025NH MDL No:

Product Description

Catalog Number:
AG0025NH
Chemical Name:
Benzoic acid, 4-bromo-3,5-bis(phenylmethoxy)-
CAS Number:
177956-45-5
Molecular Formula:
C21H17BrO4
Molecular Weight:
413.2613
IUPAC Name:
4-bromo-3,5-bis(phenylmethoxy)benzoic acid
InChI:
InChI=1S/C21H17BrO4/c22-20-18(25-13-15-7-3-1-4-8-15)11-17(21(23)24)12-19(20)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,23,24)
InChI Key:
JCAIWNXWTXXJAE-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)Br

Properties

Complexity:
400  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.031g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
413.267g/mol
Monoisotopic Mass:
412.031g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1  

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