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34231-78-2 molecular structure
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3-formylphenyl acetate

ChemBase ID: 7798
Molecular Formular: C9H8O3
Molecular Mass: 164.15802
Monoisotopic Mass: 164.04734412
SMILES and InChIs

SMILES:
C(=O)(Oc1cc(C=O)ccc1)C
Canonical SMILES:
O=Cc1cccc(c1)OC(=O)C
InChI:
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3
InChIKey:
GVUMZPWBUAGJBP-UHFFFAOYSA-N

Cite this record

CBID:7798 http://www.chembase.cn/molecule-7798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formylphenyl acetate
IUPAC Traditional name
3-formylphenyl acetate
Synonyms
3-Formylphenyl acetate
3-Acetoxybenzaldehyde 97%
3-Acetoxybenzaldehyde
3-Acetoxybenzaldehyde
3-ForMylphenyl acetate
3-乙酰氧基苯甲醛
CAS Number
34231-78-2
EC Number
251-890-4
MDL Number
MFCD00016603
Beilstein Number
1941499
PubChem SID
160971105
PubChem CID
118618

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2930092  LogD (pH = 7.4) 1.2930092 
Log P 1.2930092  Molar Refractivity 43.7744 cm3
Polarizability 16.663004 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
138°C/20mm expand Show data source
138/20mm expand Show data source
138°C/20mm expand Show data source
Density
1.170 expand Show data source
Refractive Index
1.533 expand Show data source
1.5330 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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