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75968-40-0 molecular structure
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(1R)-1-(4-chlorophenyl)ethan-1-ol

ChemBase ID: 140851
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
C[C@H](c1ccc(cc1)Cl)O
Canonical SMILES:
C[C@H](c1ccc(cc1)Cl)O
InChI:
InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m1/s1
InChIKey:
MVOSNPUNXINWAD-ZCFIWIBFSA-N

Cite this record

CBID:140851 http://www.chembase.cn/molecule-140851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-chlorophenyl)ethan-1-ol
IUPAC Traditional name
(1R)-1-(4-chlorophenyl)ethanol
Synonyms
(R)-1-(4-Chlorophenyl)ethanol
(R)-4-Chloro-α-methylbenzyl alcohol
(R)-1-(4-氯苯基)乙醇
CAS Number
75968-40-0
MDL Number
MFCD06797295
PubChem SID
162235089
PubChem CID
643324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
686298 external link Add to cart Please log in.
Data Source Data ID
PubChem 643324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.761059  H Acceptors
H Donor LogD (pH = 5.5) 2.2265158 
LogD (pH = 7.4) 2.2265158  Log P 2.2265158 
Molar Refractivity 42.0975 cm3 Polarizability 16.485807 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)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.158 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.544 expand Show data source
Optical Rotation
[α]20/D +49.0°, c = 1.6 in chloroform 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
22-41-52/53 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
ClC6H4CH(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686298 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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