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1123-85-9 molecular structure
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2-phenylpropan-1-ol

ChemBase ID: 108496
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
CC(CO)c1ccccc1
Canonical SMILES:
OCC(c1ccccc1)C
InChI:
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey:
RNDNSYIPLPAXAZ-UHFFFAOYSA-N

Cite this record

CBID:108496 http://www.chembase.cn/molecule-108496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpropan-1-ol
IUPAC Traditional name
2-phenylpropanol-1
Synonyms
(±)-2-Phenyl-1-propanol
Hydratropyl alcohol
beta-Methylphenethyl alcohol
β-Methylphenethyl alcohol
(±)-2-Phenyl-1-propanol
2-Phenyl-1-propanol
HYDRATROPIC ALCOHOL
(+/-)-2-苯基-1-丙醇
β-甲基苯乙醇
(±)-2-苯基-1-丙醇
2-苯基-1-丙醇
CAS Number
1123-85-9
EC Number
214-379-7
MDL Number
MFCD00004736
Beilstein Number
1906760
PubChem SID
24850656
162094384
24901296
PubChem CID
14295
FEMA ID
2732
Council of Europe Number
2257
Flavis Number
2.073

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)
Melting Point
-37°C expand Show data source
Boiling Point
110-111 °C/10 mmHg(lit.) expand Show data source
220°C expand Show data source
Flash Point
108°C(226°F) expand Show data source
201.2 °F expand Show data source
94 °C expand Show data source
Density
0.975 expand Show data source
0.975 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5262 expand Show data source
n20/D 1.526(lit.) expand Show data source
Organoleptic
hyacinth expand Show data source
RTECS
SG8590000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH(C6H5)CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207594 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W273201 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 179817 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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