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1565-74-8 molecular structure
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(1R)-1-phenylpropan-1-ol

ChemBase ID: 148979
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
CC[C@H](c1ccccc1)O
Canonical SMILES:
CC[C@H](c1ccccc1)O
InChI:
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m1/s1
InChIKey:
DYUQAZSOFZSPHD-SECBINFHSA-N

Cite this record

CBID:148979 http://www.chembase.cn/molecule-148979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-phenylpropan-1-ol
IUPAC Traditional name
(1R)-1-phenylpropan-1-ol
Synonyms
(R)-(+)-alpha-Ethylbenzyl alcohol
(R)-(+)-α-Ethylbenzyl alcohol
(R)-(+)-1-Phenyl-1-propanol
(R)-(+)-α-苯丙醇
(R)-(+)-1-苯基-1-丙醇
CAS Number
1565-74-8
MDL Number
MFCD00064279
Beilstein Number
2041555
PubChem SID
162243149
24855519
PubChem CID
640199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.494065  H Acceptors
H Donor LogD (pH = 5.5) 2.1449935 
LogD (pH = 7.4) 2.1449935  Log P 2.1449935 
Molar Refractivity 41.8167 cm3 Polarizability 16.486162 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
217-219°C expand Show data source
218-220 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
95°C(203°F) expand Show data source
Density
0.993 expand Show data source
0.993 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5200 expand Show data source
n20/D 1.5196(lit.) expand Show data source
n20/D 1.520 expand Show data source
Optical Rotation
[α]20/D +47±1°, c = 2.2% in hexane expand Show data source
[α]20/D +48°, c = 2.25 in hexane expand Show data source
+47 (c=2.2 in hexane) expand Show data source
RTECS
DO5470000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
23-24/25 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A 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
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
≥99.0% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Linear Formula
C2H5CH(C6H5)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 256331 external link
Application
Chiral building block.
Packaging
1 mL in glass bottle
Sigma Aldrich - 78922 external link
Other Notes
Chiral alcohol, useful as chiral standard or as building block; e.g. in the preparation of nematic liquid crystals1; Synthesis of partially active (1-chloropropyl)benzene2; Auxiliary for Diels-Alder CA3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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