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6750-04-5 molecular structure
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prop-2-yn-1-yl benzoate

ChemBase ID: 139448
Molecular Formular: C10H8O2
Molecular Mass: 160.16932
Monoisotopic Mass: 160.0524295
SMILES and InChIs

SMILES:
C#CCOC(=O)c1ccccc1
Canonical SMILES:
C#CCOC(=O)c1ccccc1
InChI:
InChI=1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey:
NBDHEMWCIUHARG-UHFFFAOYSA-N

Cite this record

CBID:139448 http://www.chembase.cn/molecule-139448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-yn-1-yl benzoate
IUPAC Traditional name
prop-2-yn-1-yl benzoate
Synonyms
Prop-2-yn-1-yl benzoate
Propargyl benzoate
苯酸炔丙酯
CAS Number
6750-04-5
MDL Number
MFCD00996341
PubChem SID
24878282
162233696
PubChem CID
336291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 336291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2048059  LogD (pH = 7.4) 2.2048059 
Log P 2.2048059  Molar Refractivity 45.6635 cm3
Polarizability 17.330156 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)
Apperance
liquid expand Show data source
Boiling Point
225-226 °C(lit.) expand Show data source
Density
1.106 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5320(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
C6H5CO2CH2C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543985 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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