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42273-76-7 molecular structure
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1-phenylprop-2-en-1-ol

ChemBase ID: 150870
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
C=CC(c1ccccc1)O
Canonical SMILES:
C=CC(c1ccccc1)O
InChI:
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9-10H,1H2
InChIKey:
MHHJQVRGRPHIMR-UHFFFAOYSA-N

Cite this record

CBID:150870 http://www.chembase.cn/molecule-150870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylprop-2-en-1-ol
IUPAC Traditional name
1-phenylprop-2-en-1-ol
Synonyms
α-Vinylbenzyl alcohol
α-乙烯基苯甲醇
CAS Number
42273-76-7
MDL Number
MFCD00093987
PubChem SID
162245030
24866527
PubChem CID
92986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
423769 external link Add to cart Please log in.
Data Source Data ID
PubChem 92986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.129273  H Acceptors
H Donor LogD (pH = 5.5) 1.996913 
LogD (pH = 7.4) 1.9969128  Log P 1.996913 
Molar Refractivity 41.7068 cm3 Polarizability 16.25213 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
101-102 °C/12 mmHg(lit.) expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
Density
1.021 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.54(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5CH(CH=CH2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423769 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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