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116435-77-9 | Phenol, 2-amino-3-bromo-
CAS No: 116435-77-9 Catalog No: AG000CHW MDL No:MFCD08445676
Product Description
Catalog Number:
AG000CHW
Chemical Name:
Phenol, 2-amino-3-bromo-
CAS Number:
116435-77-9
Molecular Formula:
C6H6BrNO
Molecular Weight:
188.0219
MDL Number:
MFCD08445676
IUPAC Name:
2-amino-3-bromophenol
InChI:
InChI=1S/C6H6BrNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
InChI Key:
JBNSVEGZVHJLMS-UHFFFAOYSA-N
SMILES:
Nc1c(O)cccc1Br
Properties
Complexity:
99.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.963g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.024g/mol
Monoisotopic Mass:
186.963g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
46.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Correlations and predictions of pKa values of fluorophenols and bromophenols using hydrogen-bonded complexes with ammonia. | The journal of physical chemistry. A 20060112 |
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