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

C₁₆H₁₂Cl₂F₂N₂O₆CAS 1292836-20-4437.18 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Nitro

Properties

Molecular formula: C₁₆H₁₂Cl₂F₂N₂O₆
Molar mass: 437.18 g/mol
Exact mass: 436.0040 Da
logP: 4.64Crippen estimate
Polar surface area: 126.7 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed77.8% of notifiers
H315 Causes skin irritation77.8% of notifiers
H319 Causes serious eye irritation77.8% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1292836-20-4

SMILES

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

InChIKey

CAXZNRBDCSSKBX-HOTGVXAUSA-N

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

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Names and synonyms

2 names

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)butane-1,4-diol

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-5-fluoro-4-methyl-2-nitrobenzene18349-11-655 % similar 1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-854 % similar 4-Chloro-2-fluoro-5-nitrobenzoic acid35112-05-152 % similar 2-Chloro-4-fluoro-5-nitrophenol84478-75-151 % similar 1-Chloro-2,4-difluoro-5-nitrobenzene1481-68-149 % similar 1,3-Dichloro-4,6-dinitrobenzene3698-83-749 % similar 2-Chloro-4-fluoro-5-nitrotoluene112108-73-348 % similar 2,4,5-Trichloronitrobenzene89-69-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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