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4368-06-3 molecular structure
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3-hydroxybutanenitrile

ChemBase ID: 85474
Molecular Formular: C4H7NO
Molecular Mass: 85.10448
Monoisotopic Mass: 85.05276385
SMILES and InChIs

SMILES:
N#CCC(C)O
Canonical SMILES:
CC(CC#N)O
InChI:
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
InChIKey:
BYJAJQGCMSBKPB-UHFFFAOYSA-N

Cite this record

CBID:85474 http://www.chembase.cn/molecule-85474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxybutanenitrile
IUPAC Traditional name
3-hydroxybutanenitrile
Synonyms
3-Hydroxybutyronitrile
3-Hydroxybutyronitrile
1-Cyanopropan-2-ol
3-Hydroxybutanenitrile
3-羟基丁腈
CAS Number
4368-06-3
EC Number
224-457-2
MDL Number
MFCD03427120
PubChem SID
24879230
162072590
PubChem CID
107273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 107273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.972165  H Acceptors
H Donor LogD (pH = 5.5) -0.32905713 
LogD (pH = 7.4) -0.32905716  Log P -0.32905713 
Molar Refractivity 22.4434 cm3 Polarizability 8.581248 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
214 °C(lit.) expand Show data source
214°C expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
0.976 expand Show data source
0.976 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.429(lit.) expand Show data source
Hydrophobicity(logP)
-0.786 expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
GHS Precautionary statements
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
95% expand Show data source
97% expand Show data source
Linear Formula
CH3C(OH)CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551627 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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