(alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol

C₈H₇ClF₂OCAS 1006376-60-8192.59 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Aryl halide

Properties

Molecular formula: C₈H₇ClF₂O
Molar mass: 192.59 g/mol
Exact mass: 192.0153 Da
logP: 2.24Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1006376-60-8

SMILES

O[C@H](CCl)c1ccc(F)c(F)c1

InChIKey

RYOLLNVCYSUXCP-MRVPVSSYSA-N

InChI

InChI=1S/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/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

5 names

(αS)-α-(Chloromethyl)-3,4-difluorobenzenemethanol
Benzenemethanol, α-(chloromethyl)-3,4-difluoro-, (αS)-
(S)-2-Chloro-1-(3,4-difluorophenyl)ethanol
(1S)-2-Chloro-1-(3,4-difluorophenyl)ethan-1-ol
(1S)-2-Chloro-1-(3,4-difluorophenyl)ethanol

Work with (alphaS)-alpha-(Chloromethyl)-3,4-difluorobenzenemethanol

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

(R)-2-Chloro-1-phenylethanol56751-12-350 % similar (2S)-2-(3,4-Difluorophenyl)oxirane1006376-63-146 % similar 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-844 % similar (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine220352-38-543 % similar (S)-1-(3,4-Difluorophenyl)ethanamine321318-17-642 % similar 3,4-Difluorobenzyl chloride698-80-641 % similar (1R,2R)-2-(3,4-Difluorophenyl)cyclopropane-1-carboxamide1006376-62-040 % similar (1R,2R)-2-(3,4-Difluorophenyl)cyclopropanecarboxylic acid220352-36-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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