Synonyms
(4-Hydroxy-4-oxobutyl)triphenylphosphonium bromide
IUPAC Name
3-carboxypropyl(triphenyl)phosphanium;bromide
Molecular Weight
429.29
Molecular Formula
C22H22O2PBr
Canonical SMILES
C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-];
InChI
NKVJKVMGJABKHV-UHFFFAOYSA-N
InChI Key
InChI=1S/C22H21O2P.BrH/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H
Melting Point
244-247 °C(lit.)
Purity
98%
Appearance
Solid
Complexity
359
Covalently-Bonded Unit Count
2
Exact Mass
428.054g/mol
H-Bond Acceptor
3
H-Bond Donor
1
Heavy Atom Count
26
Isomeric SMILES
C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
Monoisotopic Mass
428.054g/mol
Rotatable Bond Count
7
Topological Polar Surface Area
37.3A^2
