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1797-74-6 molecular structure
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prop-2-en-1-yl 2-phenylacetate

ChemBase ID: 145202
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
C=CCOC(=O)Cc1ccccc1
Canonical SMILES:
C=CCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChIKey:
ZCDYAMJXVAUTIM-UHFFFAOYSA-N

Cite this record

CBID:145202 http://www.chembase.cn/molecule-145202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 2-phenylacetate
IUPAC Traditional name
prop-2-en-1-yl 2-phenylacetate
Synonyms
Allyl phenylacetate
苯乙酸烯丙酯
CAS Number
1797-74-6
EC Number
217-281-2
MDL Number
MFCD00048176
PubChem SID
162239412
24900815
PubChem CID
15717
FEMA ID
2039
Council of Europe Number
2162
Flavis Number
9.79

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W203904 external link Add to cart Please log in.
Data Source Data ID
PubChem 15717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.488138  LogD (pH = 7.4) 2.488138 
Log P 2.488138  Molar Refractivity 51.2974 cm3
Polarizability 20.05949 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
239-240 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.037 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.508(lit.) expand Show data source
Organoleptic
honey; sweet expand Show data source
RTECS
AJ2450000 expand Show data source
European Hazard Symbols
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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 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
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
Linear Formula
C6H5CH2CO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W203904 external link
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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