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101219-68-5 molecular structure
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(1R)-1-(4-fluorophenyl)ethan-1-ol

ChemBase ID: 93309
Molecular Formular: C8H9FO
Molecular Mass: 140.1548632
Monoisotopic Mass: 140.06374313
SMILES and InChIs

SMILES:
O[C@@H](c1ccc(cc1)F)C
Canonical SMILES:
C[C@H](c1ccc(cc1)F)O
InChI:
InChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m1/s1
InChIKey:
PSDSORRYQPTKSV-ZCFIWIBFSA-N

Cite this record

CBID:93309 http://www.chembase.cn/molecule-93309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-fluorophenyl)ethan-1-ol
IUPAC Traditional name
(1R)-1-(4-fluorophenyl)ethanol
Synonyms
(R)-1-(4-Fluorophenyl)ethanol
(R)-1-(4′-Fluorophenyl)ethanol
(R)-4-Fluoro-α-methylbenzyl alcohol
(R)-1-(4′-氟苯基)乙醇
(R)-(+)-4-氟-α-甲基苄醇
CAS Number
101219-68-5
MDL Number
MFCD03092997
PubChem SID
162079994
PubChem CID
852998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 852998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.763151  H Acceptors
H Donor LogD (pH = 5.5) 1.765173 
LogD (pH = 7.4) 1.765173  Log P 1.765173 
Molar Refractivity 37.5091 cm3 Polarizability 14.288199 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90-92 °C/7 mmHg expand Show data source
Density
1.111 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.502 expand Show data source
Optical Rotation
[α]20/D +50°, c = 1 in chloroform expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4CH(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685844 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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