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15667-63-7 molecular structure
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1-cyanoprop-2-en-1-yl acetate

ChemBase ID: 135499
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
CC(=O)OC(C=C)C#N
Canonical SMILES:
CC(=O)OC(C#N)C=C
InChI:
InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3
InChIKey:
MEHLEOUIWVWVBF-UHFFFAOYSA-N

Cite this record

CBID:135499 http://www.chembase.cn/molecule-135499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyanoprop-2-en-1-yl acetate
IUPAC Traditional name
1-cyanoprop-2-en-1-yl acetate
Synonyms
Acrolein cyanohydrin acetate
2-Acetoxy-3-butenenitrile
1-氰基-2-丙烯基醋酸酯
1-氰基-2-丙烯基乙酸酯
CAS Number
15667-63-7
EC Number
239-743-2
MDL Number
MFCD00010336
Beilstein Number
1703025
PubChem SID
162229773
PubChem CID
85891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279625 external link Add to cart Please log in.
Data Source Data ID
PubChem 85891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40168664  LogD (pH = 7.4) 0.40168664 
Log P 0.40168664  Molar Refractivity 31.3847 cm3
Polarizability 12.186206 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73-75 °C/16 mmHg(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
Density
1.028 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.423(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3276 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P311 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
RID/ADR
UN 3276 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH2=CHCH(OCOCH3)CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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