(1S,4S)-1,4-Bis(4-Chloro-2-Fluoro-5-Nitrophenyl)-1,4-Butanediol

CAS: 1292836-20-4 | C16H12Cl2F2N2O6

Loading 3D structure...

CAS Registry Number: 1292836-20-4

Molecular Formula: C16H12Cl2F2N2O6

Molecular Mass: 437.18 g/mol

(1S,4S)-1,4-Bis(4-Chloro-2-Fluoro-5-Nitrophenyl)-1,4-Butanediol

1,4-Butanediol, 1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-, (1S,4S)-

(1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol

(1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol

O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl

InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	437.18 g/mol	CAS Common Chemistry
	437.18200000000013 g/mol	RDKit
	436.004047904 g/mol	RDKit
Canonical SMILES	O=N(=O)C1=CC(=C(F)C=C1Cl)C(O)CCC(O)C=2C=C(C(Cl)=CC2F)N(=O)=O	CAS Common Chemistry
InChI	InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=CAXZNRBDCSSKBX-HOTGVXAUSA-N	CAS Common Chemistry
Name	(1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol	CAS Common Chemistry
Heavy Atom Count	28	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	126.74000000000001 Å²	RDKit
LogP	4.635200000000002	RDKit
Molar Refractivity	95.28240000000001	RDKit