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101-41-7 molecular structure
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methyl 2-phenylacetate

ChemBase ID: 123411
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
C(=O)(Cc1ccccc1)OC
Canonical SMILES:
COC(=O)Cc1ccccc1
InChI:
InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey:
CRZQGDNQQAALAY-UHFFFAOYSA-N

Cite this record

CBID:123411 http://www.chembase.cn/molecule-123411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-phenylacetate
IUPAC Traditional name
methyl phenylacetate
Synonyms
methyl 2-phenylacetate
Methyl phenylacetate
Methyl 2-phenyl acetate
Methyl benzene acetate
Methyl phenylacetate
Phenylacetic acid methyl ester
苯乙酸甲酯
CAS Number
101-41-7
EC Number
202-940-9
MDL Number
MFCD00008453
Beilstein Number
878795
Merck Index
147268
PubChem SID
24901297
24846797
162217764
24887319
PubChem CID
7559
FEMA ID
2733
Wikipedia Title
Methyl_phenylacetate
Council of Europe Number
2155
Flavis Number
9.783

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7568882  LogD (pH = 7.4) 1.7568882 
Log P 1.7568882  Molar Refractivity 42.1347 cm3
Polarizability 16.612457 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2070 mg/L in water expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
50 °C expand Show data source
Boiling Point
218 °C(lit.) expand Show data source
218 °C expand Show data source
218-220°C expand Show data source
Flash Point
195.8 °F expand Show data source
85°C(185°F) expand Show data source
90.6 °C expand Show data source
91 °C expand Show data source
Density
1.055 g/cm3 (± 0.06) expand Show data source
1.066 g/mL at 20 °C(lit.) expand Show data source
1.067 expand Show data source
Refractive Index
1.505 (± 0.02) at 20 °C expand Show data source
1.5070 expand Show data source
n20/D 1.503(lit.) expand Show data source
n20/D 1.507 expand Show data source
Vapor Pressure
17.3 Pa expand Show data source
Organoleptic
honey; jasmine; sweet expand Show data source
RTECS
AJ3175000 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
TSCA Listed
expand Show data source
NFPA704
NFPA 704 diagram
2
1
0
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥98% expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Linear Formula
C6H5CH2CO2CH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 108057 external link
Packaging
100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - W273309 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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