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206125-75-9 molecular structure
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(2S)-1-(4-fluorophenoxy)propan-2-ol

ChemBase ID: 151278
Molecular Formular: C9H11FO2
Molecular Mass: 170.1808432
Monoisotopic Mass: 170.07430781
SMILES and InChIs

SMILES:
C[C@@H](COc1ccc(cc1)F)O
Canonical SMILES:
C[C@@H](COc1ccc(cc1)F)O
InChI:
InChI=1S/C9H11FO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7,11H,6H2,1H3/t7-/m0/s1
InChIKey:
RIFIEDWKCIVRQN-ZETCQYMHSA-N

Cite this record

CBID:151278 http://www.chembase.cn/molecule-151278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-(4-fluorophenoxy)propan-2-ol
IUPAC Traditional name
(2S)-1-(4-fluorophenoxy)propan-2-ol
Synonyms
(S)-(+)-1-(4-Fluorophenoxy)-2-propanol
(S)-(+)-1-(4-氟苯氧基)-2-丙醇
CAS Number
206125-75-9
MDL Number
MFCD03093949
PubChem SID
24878192
162245434
PubChem CID
16216996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
537098 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.8345995  H Acceptors
H Donor LogD (pH = 5.5) 1.6847495 
LogD (pH = 7.4) 1.6847495  Log P 1.6847495 
Molar Refractivity 43.4487 cm3 Polarizability 16.838783 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-51 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Optical Rotation
[α]20/D +28°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4OCH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537098 external link
Packaging
5 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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