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16281-97-3 | Benzoic acid, 4-(1-bromoethyl)-, methyl ester
CAS No: 16281-97-3 Catalog No: AG001TFP MDL No:MFCD18452043
Product Description
Catalog Number:
AG001TFP
Chemical Name:
Benzoic acid, 4-(1-bromoethyl)-, methyl ester
CAS Number:
16281-97-3
Molecular Formula:
C10H11BrO2
Molecular Weight:
243.0971
MDL Number:
MFCD18452043
IUPAC Name:
methyl 4-(1-bromoethyl)benzoate
InChI:
InChI=1S/C10H11BrO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3
InChI Key:
IXZOUWPYWNKWCX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(Br)C
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.994g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.1g/mol
Monoisotopic Mass:
241.994g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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