Home > Compound List > Compound details
5841-70-3 molecular structure
click picture or here to close

3-hydroxy-2-phenylprop-2-enenitrile

ChemBase ID: 86471
Molecular Formular: C9H7NO
Molecular Mass: 145.15798
Monoisotopic Mass: 145.05276385
SMILES and InChIs

SMILES:
N#C/C(=C/O)/c1ccccc1
Canonical SMILES:
O/C=C(\c1ccccc1)/C#N
InChI:
InChI=1S/C9H7NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,7,11H
InChIKey:
GQNBRISQKUALEP-UHFFFAOYSA-N

Cite this record

CBID:86471 http://www.chembase.cn/molecule-86471.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-phenylprop-2-enenitrile
IUPAC Traditional name
3-hydroxy-2-phenylprop-2-enenitrile
Synonyms
3-hydroxy-2-phenylacrylonitrile
CAS Number
5841-70-3
MDL Number
MFCD00137446
PubChem SID
162073587
PubChem CID
22796321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29595 external link Add to cart Please log in.
Data Source Data ID
PubChem 22796321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7979856  H Acceptors
H Donor LogD (pH = 5.5) 1.8330575 
LogD (pH = 7.4) 1.6891744  Log P 1.8352381 
Molar Refractivity 42.7005 cm3 Polarizability 16.136024 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle