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1226383-77-2 | 2-[4-(3-Bromophenyl)-tetrahydro-2H-pyran-4-yl]acetic acid
CAS No: 1226383-77-2 Catalog No: AG01F77K MDL No:
Product Description
Catalog Number:
AG01F77K
Chemical Name:
2-[4-(3-Bromophenyl)-tetrahydro-2H-pyran-4-yl]acetic acid
CAS Number:
1226383-77-2
Molecular Formula:
C13H15BrO3
Molecular Weight:
299.1604
IUPAC Name:
2-[4-(3-bromophenyl)oxan-4-yl]acetic acid
InChI:
InChI=1S/C13H15BrO3/c14-11-3-1-2-10(8-11)13(9-12(15)16)4-6-17-7-5-13/h1-3,8H,4-7,9H2,(H,15,16)
InChI Key:
VQMFBXDRMRVPKR-UHFFFAOYSA-N
SMILES:
OC(=O)CC1(CCOCC1)c1cccc(c1)Br
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.164g/mol
Monoisotopic Mass:
298.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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