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685852

Sigma-Aldrich

(S)-4-Fluoro-α-methylbenzyl alcohol

97%

Synonym(s):

(S)-1-(4′-Fluorophenyl)ethanol

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About This Item

Linear Formula:
FC6H4CH(CH3)OH
CAS Number:
101219-73-2
Molecular Weight:
140.15
MDL number:
MFCD03092998
UNSPSC Code:
12352101
PubChem Substance ID:
329761004
NACRES:
NA.22

Assay

97%

form

liquid

optical activity

[α]20/D -49.0°, c = 1 in chloroform

refractive index

n20/D 1.502

density

1.111 g/mL at 25 °C

functional group

fluoro
hydroxyl

SMILES string

C[C@H](O)c1ccc(F)cc1

InChI

1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1

InChI key

PSDSORRYQPTKSV-LURJTMIESA-N

Application

(S)-4-Fluoro-α-methylbenzyl alcohol can be used as a starting material to synthesize a CCR5 antagonist named MLN1251.Along with its ortho- and non-fluorine substituted analogs, it can be used to study the role of fluorine substitution in chiral discrimination in molecular complexes.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302,H315,H319,H335

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBR2176V
MKBN2365V
01302MH

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The effect of fluorine substitution on chiral recognition: interplay of CH? pi, OH? pi and CH? F interactions in gas-phase complexes of 1-aryl-1-ethanol with butan-2-ol
Ciavardini A, et al.
Physical Chemistry Chemical Physics, 15(44), 19360-19370 (2013)
Expedient synthesis of MLN1251, a CCR5 antagonist for treatment of HIV
Ronn M, et al.
Organic Process Research & Development, 11(2), 241-245 (2007)

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