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210884-99-4 molecular structure
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2-(3-hydroxyprop-1-yn-1-yl)benzonitrile

ChemBase ID: 91651
Molecular Formular: C10H7NO
Molecular Mass: 157.16868
Monoisotopic Mass: 157.05276385
SMILES and InChIs

SMILES:
OCC#Cc1c(cccc1)C#N
Canonical SMILES:
OCC#Cc1ccccc1C#N
InChI:
InChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-2,4-5,12H,7H2
InChIKey:
ABSXJTJGIGJBOE-UHFFFAOYSA-N

Cite this record

CBID:91651 http://www.chembase.cn/molecule-91651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxyprop-1-yn-1-yl)benzonitrile
IUPAC Traditional name
2-(3-hydroxyprop-1-yn-1-yl)benzonitrile
Synonyms
2-(3-Hydroxyprop-1-ynyl)benzonitrile
2-(3-hydroxy-1-propyn-1-yl)benzonitrile
CAS Number
210884-99-4
MDL Number
MFCD04039091
PubChem SID
162078350
PubChem CID
4127353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4127353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.07722  H Acceptors
H Donor LogD (pH = 5.5) 1.5358362 
LogD (pH = 7.4) 1.5358361  Log P 1.5358362 
Molar Refractivity 44.2274 cm3 Polarizability 17.194712 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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