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70591-87-6 molecular structure
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3-(4-hydroxyphenyl)-3-oxopropanenitrile

ChemBase ID: 91355
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
Oc1ccc(cc1)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1ccc(cc1)O
InChI:
InChI=1S/C9H7NO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5H2
InChIKey:
ZGTRHIKPTOSLKT-UHFFFAOYSA-N

Cite this record

CBID:91355 http://www.chembase.cn/molecule-91355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-hydroxyphenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(4-hydroxyphenyl)-3-oxopropanenitrile
Synonyms
3-(4-Hydroxyphenyl)-3-oxopropanenitrile
4-(Cyanoacetyl)phenol
4-Hydroxybenzoylacetonitrile
CAS Number
70591-87-6
MDL Number
MFCD07786224
PubChem SID
162078054
PubChem CID
12512892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7015 external link Add to cart Please log in.
Data Source Data ID
PubChem 12512892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.730664  H Acceptors
H Donor LogD (pH = 5.5) 1.1749765 
LogD (pH = 7.4) 1.0124204  Log P 1.1775054 
Molar Refractivity 43.7651 cm3 Polarizability 16.361181 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
189-192°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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