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1878-91-7 | Acetic acid, 2-(4-bromophenoxy)-
CAS No: 1878-91-7 Catalog No: AG002GIX MDL No:MFCD00093070
Product Description
Catalog Number:
AG002GIX
Chemical Name:
Acetic acid, 2-(4-bromophenoxy)-
CAS Number:
1878-91-7
Molecular Formula:
C8H7BrO3
Molecular Weight:
231.0434
MDL Number:
MFCD00093070
IUPAC Name:
2-(4-bromophenoxy)acetic acid
InChI:
InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChI Key:
SZEBGAQWWSUOHT-UHFFFAOYSA-N
SMILES:
OC(=O)COc1ccc(cc1)Br
EC Number:
217-530-5
NSC Number:
65085
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.045g/mol
Monoisotopic Mass:
229.958g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| FT-IR, FT-Raman spectra and ab initio DFT vibrational analysis of p-bromophenoxyacetic acid. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20070301 |
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