(S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran

C₁₇H₁₆BrClO₂CAS 915095-89-5367.67 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₁₇H₁₆BrClO₂
Molar mass: 367.67 g/mol
Exact mass: 366.0022 Da
logP: 4.86Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H351 Suspected of causing cancer33.3% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

915095-89-5

SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl

InChIKey

HUNLNKBDQXGMAP-INIZCTEOSA-N

InChI

InChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1

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Names and synonyms

1 names

(3S)-3-[4-[(5-Bromo-2-chlorophenyl)methyl]phenoxy]tetrahydrofuran

Work with (S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran

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

(S)-3-[4-(2-Chlor-5-iod-benzyl)-phenoxy]-tetrahydro-furan915095-94-273 % similar (5-Bromo-2-chlorophenyl)-(4-((3S)-oxolan-3-YL)oxyphenyl)methanone915095-84-061 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-558 % similar Empagliflozin864070-44-056 % similar 4-(5-Bromo-2-chlorobenzyl)phenol864070-18-852 % similar Peracetyl empagliflozin915095-99-750 % similar (2-Chloro-5-iodophenyl)(4-(((3S)-tetrahydro-3-furanyl)oxy)phenyl)methanone915095-87-345 % similar (5-Bromo-2-chlorophenyl)methanol149965-40-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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