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1878-67-7 | Benzeneacetic acid, 3-bromo-
CAS No: 1878-67-7 Catalog No: AG002GHY MDL No:MFCD00004330
Product Description
Catalog Number:
AG002GHY
Chemical Name:
Benzeneacetic acid, 3-bromo-
CAS Number:
1878-67-7
Molecular Formula:
C8H7BrO2
Molecular Weight:
215.0440
MDL Number:
MFCD00004330
IUPAC Name:
2-(3-bromophenyl)acetic acid
InChI:
InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChI Key:
KYNNBXCGXUOREX-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cccc(c1)Br
EC Number:
217-522-1
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.963g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
215.046g/mol
Monoisotopic Mass:
213.963g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| 3-(3-Bromo-benz-yl)-1H-isochromen-1-one. | Acta crystallographica. Section E, Structure reports online 20091001 |
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