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307532-04-3 molecular structure
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(2R)-1-chloro-3-(4-fluorophenoxy)propan-2-ol

ChemBase ID: 151526
Molecular Formular: C9H10ClFO2
Molecular Mass: 204.6259032
Monoisotopic Mass: 204.03533546
SMILES and InChIs

SMILES:
c1cc(ccc1OC[C@H](CCl)O)F
Canonical SMILES:
ClC[C@@H](COc1ccc(cc1)F)O
InChI:
InChI=1S/C9H10ClFO2/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h1-4,8,12H,5-6H2/t8-/m0/s1
InChIKey:
OSIKOYZBGUHWAB-QMMMGPOBSA-N

Cite this record

CBID:151526 http://www.chembase.cn/molecule-151526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-chloro-3-(4-fluorophenoxy)propan-2-ol
IUPAC Traditional name
(2R)-1-chloro-3-(4-fluorophenoxy)propan-2-ol
Synonyms
(R)-(+)-1-Chloro-3-(4-fluorophenoxy)-2-propanol
(R)-(+)-1-氯-3-(4-氟苯氧基)-2-丙醇
CAS Number
307532-04-3
MDL Number
MFCD03427038
PubChem SID
24878193
162245679
PubChem CID
16216997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
537101 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.5803585  H Acceptors
H Donor LogD (pH = 5.5) 1.9924314 
LogD (pH = 7.4) 1.992431  Log P 1.9924314 
Molar Refractivity 48.0434 cm3 Polarizability 18.734848 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)
Boiling Point
283-284 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.288 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.52(lit.) expand Show data source
Optical Rotation
[α]20/D +0.25°, 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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4OCH2CH(OH)CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537101 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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