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19141-40-3 molecular structure
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(2R)-2-phenylpropan-1-ol

ChemBase ID: 151092
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
C[C@@H](CO)c1ccccc1
Canonical SMILES:
OC[C@@H](c1ccccc1)C
InChI:
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
InChIKey:
RNDNSYIPLPAXAZ-QMMMGPOBSA-N

Cite this record

CBID:151092 http://www.chembase.cn/molecule-151092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-phenylpropan-1-ol
IUPAC Traditional name
(2R)-2-phenylpropan-1-ol
Synonyms
(R)-β-Methylphenethyl alcohol
(R)-2-Phenylpropanol
(R)-(+)-2-Phenyl-1-propanol
(R)-2-Phenyl-1-propanol
(R)-β-甲基苯乙醇
(R)-2-苯丙醇
(R)-(+)-2-苯基-1-丙醇
(R)-2-苯基-1-丙醇
CAS Number
19141-40-3
MDL Number
MFCD00145206
Beilstein Number
2637521
PubChem SID
24869852
24887385
162245250
PubChem CID
177050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 177050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.38617  H Acceptors
H Donor LogD (pH = 5.5) 1.8595301 
LogD (pH = 7.4) 1.8595301  Log P 1.8595301 
Molar Refractivity 42.1005 cm3 Polarizability 16.409756 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
110-111 °C/10 mmHg(lit.) expand Show data source
220 °C(lit.) expand Show data source
220°C expand Show data source
Flash Point
108 °C expand Show data source
108°C(226°F) expand Show data source
226.4 °F expand Show data source
Density
0.975 expand Show data source
0.975 g/mL at 25 °C(lit.) expand Show data source
1 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5260 expand Show data source
n20/D 1.526(lit.) expand Show data source
n20/D 1.527 expand Show data source
n20/D 1.527(lit.) expand Show data source
Optical Rotation
[α]20/D +15.0±1°, c = 1% in toluene expand Show data source
[α]22/D +17°, neat expand Show data source
18 (neat) expand Show data source
European Hazard Symbols
X 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
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P280F expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥99.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
puriss. expand Show data source
Linear Formula
CH3CH(C6H5)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 461407 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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