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80638-97-7 | Benzoic acid, 4-methoxy-, 2-bromo-1-methylethyl ester
CAS No: 80638-97-7 Catalog No: AG005KE8 MDL No:
Product Description
Catalog Number:
AG005KE8
Chemical Name:
Benzoic acid, 4-methoxy-, 2-bromo-1-methylethyl ester
CAS Number:
80638-97-7
Molecular Formula:
C11H13BrO3
Molecular Weight:
273.1231
IUPAC Name:
1-bromopropan-2-yl 4-methoxybenzoate
InChI:
InChI=1S/C11H13BrO3/c1-8(7-12)15-11(13)9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3
InChI Key:
PVAIEZBXAQZTCW-UHFFFAOYSA-N
SMILES:
BrCC(OC(=O)c1ccc(cc1)OC)C
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.005g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.126g/mol
Monoisotopic Mass:
272.005g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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