4-[[2-Chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxy-2-naphthalenecarboxylic acid 52238-94-5

Details:

Identification and Related Records
【Name】
2-Naphthalenecarboxylicacid, 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-
【Iupac name】
(4E)-4-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-3-
oxonaphthalene-2-carboxylic acid
【CAS Registry number】
52238-94-5
【Synonyms】
2-Naphthalenecarboxylicacid, 4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxy- (9CI)
NSC 339616
【EINECS(EC#)】
257-777-6
【Molecular Formula】
C18H10 Cl F3 N2 O3 (Products with the same molecular formula)
【Molecular Weight】
394.7318096
【Inchi】
InChI=1/C18H10ClF3N2O3/c19-13-6-5-10(18(20,21)22)8-14(13)23-24-15-11-4-2-1-3-9(11)7-12(16(15)25)17(26)27/h1-8,23H,(H,26,27)/b24-15+
【Canonical SMILES】
C1=CC=C2C(=C1)C=C(C(=O)C2=NNC3=C(C=CC(=C3)C(F)(F)F)Cl)C(=O)O
【Isomers smiles】
C1=CC=C\2C(=C1)C=C(C(=O)/C2=N/NC3=C(C=CC(=C3)C(F)(F)F)Cl)C(=O)O
【MOL File】
52238-94-5.mol
Chemical and Physical Properties
【Density】
1.51g/cm3
【Boiling Point】
494°Cat760mmHg
【Refractive Index】
1.615
【Flash Point】
252.5°C
【Computed Properties】
Molecular Weight:394.73181 [g/mol]
Molecular Formula:C18H10ClF3N2O3
XLogP3-AA:5.4
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:3
Tautomer Count:4
Exact Mass:394.033205
MonoIsotopic Mass:394.033205
Topological Polar Surface Area:78.8
Heavy Atom Count:27
Formal Charge:0
Complexity:677
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.8
CID Conformer Count:11