106393-80-0
5-(Z)-7-(4-O-HYDROXYPHENYL-2-TRIFLUOROMETHYL-1,3 DIOXAN-CIS-5-YL)HEPTENOIC ACID
Name5-(Z)-7-(4-O-HYDROXYPHENYL-2-TRIFLUOROMETHYL-1,3 DIOXAN-CIS-5-YL)HEPTENOIC ACID
1Identification
【Name】
5-(Z)-7-(4-O-HYDROXYPHENYL-2-TRIFLUOROMETHYL-1,3 DIOXAN-CIS-5-YL)HEPTENOIC ACID
【CAS】
【MDL】
MFCD00673935
【English Synonyms】
【Formula】
C18 H21 F3 O5
【MolWeight】
374.353
【Inchi】
InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/b3-1-/t12-,16+,17+/m1/s1
【InChIKey】
InChIKey=ZWAVGFSZMACJHA-PMNBYGLBSA-N
【SMILES】
c1ccc(c(c1)[C@@H]2[C@@H](CO[C@@H](O2)C(F)(F)F)C/C=C\CCCC(=O)O)O
【MOL File】
5-(Z)-7-(4-O-HYDROXY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-(Z)-7-(4-O-HYDROXYPHENYL-2-TRIFLUOROMETHYL-1,3 DIOXAN-CIS-5-YL)HEPTENOIC ACID.cml