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617-94-7 molecular structure
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2-phenylpropan-2-ol

ChemBase ID: 78359
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
OC(c1ccccc1)(C)C
Canonical SMILES:
CC(c1ccccc1)(O)C
InChI:
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKey:
BDCFWIDZNLCTMF-UHFFFAOYSA-N

Cite this record

CBID:78359 http://www.chembase.cn/molecule-78359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpropan-2-ol
IUPAC Traditional name
cumyl alcohol
Synonyms
α,α-Dimethylbenzyl alcohol
Dimethyl phenyl carbinol
2-Phenyl-2-propanol
Dimethylphenylcarbinol
alpha-Hydroxycumene
alpha,alpha-Dimethylbenzyl alcohol
2-Phenylpropan-2-ol 98+%
α,α-二甲基苄醇
二甲基苯基甲醇
2-苯基-2-丙醇
CAS Number
617-94-7
EC Number
210-539-5
MDL Number
MFCD00004456
Beilstein Number
1905012
PubChem SID
24898389
162043128
PubChem CID
12053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.601427  H Acceptors
H Donor LogD (pH = 5.5) 1.9030478 
LogD (pH = 7.4) 1.9030477  Log P 1.9030478 
Molar Refractivity 41.9309 cm3 Polarizability 16.48575 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
28-32 °C(lit.) expand Show data source
29-34°C expand Show data source
32-34°C expand Show data source
Boiling Point
202 °C(lit.) expand Show data source
202°C expand Show data source
215°C expand Show data source
Flash Point
87°C(188°F) expand Show data source
88°C expand Show data source
Density
0.973 expand Show data source
0.973 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5196 expand Show data source
n20/D 1.5196(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
DO4562000 expand Show data source
European Hazard Symbols
X expand Show data source
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
22-36/37/38 expand Show data source
22-36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 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-H315-H319-H227 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Linear Formula
(CH3)2C(OH)C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P30802 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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