(S)-2-Chloro-1-(2,4-dichlorophenyl)ethanol

C₈H₇Cl₃OCAS 126534-31-4225.49 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Aryl halide

Properties

Molecular formula: C₈H₇Cl₃O
Molar mass: 225.49 g/mol
Exact mass: 223.9562 Da
logP: 3.27Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

126534-31-4

SMILES

C1=CC(=C(C=C1Cl)Cl)[C@@H](CCl)O

InChIKey

XHEPANNURIQWRM-MRVPVSSYSA-N

InChI

InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

(1S)-2-Chloro-1-(2,4-dichlorophenyl)ethan-1-ol

Work with (S)-2-Chloro-1-(2,4-dichlorophenyl)ethanol

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

(+-)-Alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol24155-42-855 % similar (S)-2,4-Dichloro-A-(chloromethyl)-benzenemethanol229334-55-848 % similar (alphaR)-2,4-Dichloro-alpha-methylbenzenemethanamine133773-29-246 % similar 1-(2,4-Dichlorophenyl)ethylamine89981-75-946 % similar (1S)-1-(2-Chlorophenyl)ethane-1,2-diol133082-13-043 % similar 2,4-Dichlorobenzyl chloride94-99-543 % similar 1,2,4-Trichlorobenzene120-82-142 % similar 2,4-Dichlorobenzyl alcohol1777-82-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2,2-Trichloro-1-phenylethanol2000-43-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook