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152922-71-9 molecular structure
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2-[1-(hydroxymethyl)cyclopropyl]acetonitrile

ChemBase ID: 92454
Molecular Formular: C6H9NO
Molecular Mass: 111.14176
Monoisotopic Mass: 111.06841391
SMILES and InChIs

SMILES:
OCC1(CC#N)CC1
Canonical SMILES:
OCC1(CC1)CC#N
InChI:
InChI=1S/C6H9NO/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2
InChIKey:
WYOMLUMUVAPMKE-UHFFFAOYSA-N

Cite this record

CBID:92454 http://www.chembase.cn/molecule-92454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
IUPAC Traditional name
2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
Synonyms
2-[1-(hydroxymethyl)cyclopropyl]acetonitrile
[1-(Cyanomethyl)cycloprop-1-yl]methanol
1-(Cyanomethyl)-1-(hydroxymethyl)cyclopropane
[1-(Hydroxymethyl)cycloprop-1-yl]acetonitrile 97%
CAS Number
152922-71-9
MDL Number
MFCD08235273
PubChem SID
162079152
PubChem CID
9964076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9964076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.076156  H Acceptors
H Donor LogD (pH = 5.5) -0.17772318 
LogD (pH = 7.4) -0.17772318  Log P -0.17772318 
Molar Refractivity 29.8471 cm3 Polarizability 11.528167 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)
Hydrophobicity(logP)
-0.307 expand Show data source
Storage Warning
Harmful/Irritant/Moisture Sensitive/Store under Argon expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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