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56751-12-3 molecular structure
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(1R)-2-chloro-1-phenylethan-1-ol

ChemBase ID: 145754
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@H](CCl)O
Canonical SMILES:
ClC[C@@H](c1ccccc1)O
InChI:
InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m0/s1
InChIKey:
XWCQSILTDPAWDP-QMMMGPOBSA-N

Cite this record

CBID:145754 http://www.chembase.cn/molecule-145754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-2-chloro-1-phenylethan-1-ol
IUPAC Traditional name
(1R)-2-chloro-1-phenylethanol
Synonyms
(R)-(-)-α-(Chloromethyl)benzenemethanol
(R)-(-)-2-Chloro-1-phenylethanol
(R)-(-)-α-(氯甲基)苯甲醇
(R)-(-)-2-氯-1-苯乙醇
CAS Number
56751-12-3
MDL Number
MFCD00077691
Beilstein Number
4306747
PubChem SID
162239956
24862204
24855678
PubChem CID
7018857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7018857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.633175  H Acceptors
H Donor LogD (pH = 5.5) 1.930153 
LogD (pH = 7.4) 1.9301527  Log P 1.930153 
Molar Refractivity 41.8874 cm3 Polarizability 16.441723 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
110°C/6mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.185 expand Show data source
1.185 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5520 expand Show data source
n20/D 1.550 expand Show data source
n20/D 1.552(lit.) expand Show data source
Optical Rotation
[α]20/D -48±2°, c = 2.8% in cyclohexane expand Show data source
[α]20/D -48°, c = 2.8 in cyclohexane expand Show data source
-48 (c=2.8 in hexane) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
ChiPros 98%, ee 98% expand Show data source
Grade
purum expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Linear Formula
C6H5CH(CH2Cl)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 363561 external link
Packaging
1 mL in glass bottle
Sigma Aldrich - 25903 external link
Other Notes
Chiral building block, used for the preparation of R(+)-phenyl-oxirane1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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