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113641-88-6 | Benzoic acid, 3-bromo-4-(bromomethyl)-, ethyl ester
CAS No: 113641-88-6 Catalog No: AG00097D MDL No:
Product Description
Catalog Number:
AG00097D
Chemical Name:
Benzoic acid, 3-bromo-4-(bromomethyl)-, ethyl ester
CAS Number:
113641-88-6
Molecular Formula:
C10H10Br2O2
Molecular Weight:
321.9932
IUPAC Name:
ethyl 3-bromo-4-(bromomethyl)benzoate
InChI:
InChI=1S/C10H10Br2O2/c1-2-14-10(13)7-3-4-8(6-11)9(12)5-7/h3-5H,2,6H2,1H3
InChI Key:
MCAHIXAOUIEVOC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)Br)CBr
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.903g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.996g/mol
Monoisotopic Mass:
319.905g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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