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110-67-8 molecular structure
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3-methoxypropanenitrile

ChemBase ID: 103394
Molecular Formular: C4H7NO
Molecular Mass: 85.10448
Monoisotopic Mass: 85.05276385
SMILES and InChIs

SMILES:
COCCC#N
Canonical SMILES:
COCCC#N
InChI:
InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3
InChIKey:
OOWFYDWAMOKVSF-UHFFFAOYSA-N

Cite this record

CBID:103394 http://www.chembase.cn/molecule-103394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxypropanenitrile
IUPAC Traditional name
propanenitrile, 3-methoxy-
Synonyms
β-Methoxypropionitrile
3-METHOXYPROPIONITRILE
β-METHOXYPROPIONITRILE
3-Methoxypropionitrile
3-methoxypropanenitrile
3-甲氧基丙腈
CAS Number
110-67-8
EC Number
203-790-7
MDL Number
MFCD00001958
Beilstein Number
1739284
PubChem SID
24883911
162090875
PubChem CID
61032

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.102505654  LogD (pH = 7.4) -0.102505654 
Log P -0.102505654  Molar Refractivity 22.7758 cm3
Polarizability 8.650494 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 139°C expand Show data source
-63°C expand Show data source
Boiling Point
164-165 °C(lit.) expand Show data source
164-165°C expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
66°C(150°F) expand Show data source
Density
0.937 g/mL at 25 °C(lit.) expand Show data source
0.938 expand Show data source
Refractive Index
1.4030 expand Show data source
n20/D 1.403 expand Show data source
n20/D 1.403(lit.) expand Show data source
Hydrophobicity(logP)
-0.473 expand Show data source
RTECS
TZ4870000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3OCH2CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151630 external link
Crystalline
MP Biomedicals - 05206490 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 65290 external link
Packaging
1 L in glass bottle
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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