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21133-81-3 | 2,4-Pentanediol, 2-(4-bromophenyl)-4-methyl-
CAS No: 21133-81-3 Catalog No: AG002LAJ MDL No:
Product Description
Catalog Number:
AG002LAJ
Chemical Name:
2,4-Pentanediol, 2-(4-bromophenyl)-4-methyl-
CAS Number:
21133-81-3
Molecular Formula:
C12H17BrO2
Molecular Weight:
273.1662
IUPAC Name:
2-(4-bromophenyl)-4-methylpentane-2,4-diol
InChI:
InChI=1S/C12H17BrO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3
InChI Key:
VVNFRLVEGCQIMB-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)Br)(CC(O)(C)C)O
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.041g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
273.17g/mol
Monoisotopic Mass:
272.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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