Home > Compound List > Compound details
57543-67-6 molecular structure
click picture or here to close

6-chloro-2H-chromene-3-carbonitrile

ChemBase ID: 41299
Molecular Formular: C10H6ClNO
Molecular Mass: 191.61374
Monoisotopic Mass: 191.0137915
SMILES and InChIs

SMILES:
c12C=C(C#N)COc1ccc(c2)Cl
Canonical SMILES:
Clc1cc2C=C(COc2cc1)C#N
InChI:
InChI=1S/C10H6ClNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
InChIKey:
KHQQZPGTELLAOG-UHFFFAOYSA-N

Cite this record

CBID:41299 http://www.chembase.cn/molecule-41299.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2H-chromene-3-carbonitrile
IUPAC Traditional name
6-chloro-2H-chromene-3-carbonitrile
Synonyms
6-Chloro-2H-chromene-3-carbonitrile
CAS Number
57543-67-6
MDL Number
MFCD00052359
PubChem SID
162046062
PubChem CID
1475920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1475920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4404316  LogD (pH = 7.4) 2.4404316 
Log P 2.4404316  Molar Refractivity 51.1777 cm3
Polarizability 19.1825 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137 °C expand Show data source
135-137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

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