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179420-77-0 | 2H-Pyran-4-carboxylic acid, 4-(3-bromophenyl)tetrahydro-
CAS No: 179420-77-0 Catalog No: AG002702 MDL No:MFCD11642684
Product Description
Catalog Number:
AG002702
Chemical Name:
2H-Pyran-4-carboxylic acid, 4-(3-bromophenyl)tetrahydro-
CAS Number:
179420-77-0
Molecular Formula:
C12H13BrO3
Molecular Weight:
285.1338
MDL Number:
MFCD11642684
IUPAC Name:
4-(3-bromophenyl)oxane-4-carboxylic acid
InChI:
InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChI Key:
QQHCLIPWQURSGS-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)C1(CCOCC1)C(=O)O
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.005g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.137g/mol
Monoisotopic Mass:
284.005g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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