(S)-4-Chloro-alpha-methylbenzyl alcohol

C₈H₉ClOCAS 99528-42-4156.61 g/mol

Open in Covalent MOL file

Alcohol Aryl halide

Properties

Molecular formula: C₈H₉ClO
Molar mass: 156.61 g/mol
Exact mass: 156.0342 Da
logP: 2.39Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

99528-42-4

SMILES

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

InChIKey

MVOSNPUNXINWAD-LURJTMIESA-N

InChI

InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(1S)-1-(4-Chlorophenyl)ethan-1-ol

Work with (S)-4-Chloro-alpha-methylbenzyl alcohol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R)-1-(4-Chlorophenyl)ethan-1-ol75968-40-0Enantiomer 1-(4-Chlorophenyl)ethanol3391-10-4Stereo not defined

Similar compounds

3-Chloro-α-methylbenzenemethanol6939-95-361 % similar 1-(4-Hydroxyphenyl)ethanol2380-91-858 % similar p,Alpha-DIMETHYLBENZYL ALCOHOL536-50-558 % similar 1-Phenylethanol13323-81-456 % similar (S)-1-Phenylethanol1445-91-656 % similar (+)-1-Phenylethanol1517-69-756 % similar 4,4′-Dichlorobenzhydrol90-97-156 % similar 1-Phenylethanol98-85-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2,6-dimethylphenol1123-63-3 (1R)-1-(3-Chlorophenyl)ethanol120121-01-9 (1R)-1-(2-Chlorophenyl)ethan-1-ol120466-66-2 (S)-1-(2-Chlorophenyl)ethanol131864-71-6 1-Chloro-4-methoxy-2-methylbenzene13334-71-9 (1S)-1-(3-Chlorophenyl)ethan-1-ol135145-34-5 1-(2-Chlorophenyl)ethanol13524-04-4 4-Chloro-3-ethylphenol14143-32-9

Elsewhere

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