Home > Compound List > Compound details
30757-50-7 molecular structure
click picture or here to close

4-hydroxybenzene-1,2-dicarbonitrile

ChemBase ID: 151637
Molecular Formular: C8H4N2O
Molecular Mass: 144.13016
Monoisotopic Mass: 144.03236276
SMILES and InChIs

SMILES:
c1cc(c(cc1O)C#N)C#N
Canonical SMILES:
N#Cc1cc(O)ccc1C#N
InChI:
InChI=1S/C8H4N2O/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3,11H
InChIKey:
FTVOPKROFUTOKY-UHFFFAOYSA-N

Cite this record

CBID:151637 http://www.chembase.cn/molecule-151637.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxybenzene-1,2-dicarbonitrile
IUPAC Traditional name
4-hydroxybenzene-1,2-dicarbonitrile
Synonyms
4-Hydroxybenzene-1,2-dicarbonitrile
4-Hydroxyphthalonitrile
4-羟基邻苯二甲腈
3,4-二氰基苯酚
CAS Number
30757-50-7
MDL Number
MFCD00191653
Beilstein Number
2718847
PubChem SID
24879989
162245788
PubChem CID
3875765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
56194 external link Add to cart Please log in.
Data Source Data ID
PubChem 3875765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8796782  H Acceptors
H Donor LogD (pH = 5.5) 1.3642457 
LogD (pH = 7.4) 0.7566694  Log P 1.3818729 
Molar Refractivity 39.4821 cm3 Polarizability 14.600024 Å3
Polar Surface Area 67.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~218 °C 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C8H4N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 56194 external link
Packaging
1 g in poly tube

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