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113429-86-0 | 2-Propanol, 1-bromo-, (2R)- (9CI)
CAS No: 113429-86-0 Catalog No: AG0008JX MDL No:
Product Description
Catalog Number:
AG0008JX
Chemical Name:
2-Propanol, 1-bromo-, (2R)- (9CI)
CAS Number:
113429-86-0
Molecular Formula:
C3H7BrO
Molecular Weight:
138.9911
IUPAC Name:
(2R)-1-bromopropan-2-ol
InChI:
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1
InChI Key:
WEGOLYBUWCMMMY-GSVOUGTGSA-N
SMILES:
C[C@H](CBr)O
UNII:
TNI3HM9S9E
Properties
Complexity:
22.9
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
137.968g/mol
Formal Charge:
0
Heavy Atom Count:
5
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
138.992g/mol
Monoisotopic Mass:
137.968g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. | Bioorganic & medicinal chemistry 20080515 |
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