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165803-48-5 | Benzoic acid, 2-(3-bromopropyl)-, methyl ester
CAS No: 165803-48-5 Catalog No: AG001WDC MDL No:
Product Description
Catalog Number:
AG001WDC
Chemical Name:
Benzoic acid, 2-(3-bromopropyl)-, methyl ester
CAS Number:
165803-48-5
Molecular Formula:
C11H13BrO2
Molecular Weight:
257.1237
IUPAC Name:
methyl 2-(3-bromopropyl)benzoate
InChI:
InChI=1S/C11H13BrO2/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7H,4,6,8H2,1H3
InChI Key:
TWOSSTVSFCNWQG-UHFFFAOYSA-N
SMILES:
BrCCCc1ccccc1C(=O)OC
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.127g/mol
Monoisotopic Mass:
256.01g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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