Home > Compound List > Compound details
89999-90-6 molecular structure
click picture or here to close

2-chloro-6-hydroxybenzonitrile

ChemBase ID: 101667
Molecular Formular: C7H4ClNO
Molecular Mass: 153.56576
Monoisotopic Mass: 152.99814143
SMILES and InChIs

SMILES:
c1(C#N)c(Cl)cccc1O
Canonical SMILES:
N#Cc1c(O)cccc1Cl
InChI:
InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
InChIKey:
QAZAWPCTVDEZCT-UHFFFAOYSA-N

Cite this record

CBID:101667 http://www.chembase.cn/molecule-101667.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-hydroxybenzonitrile
IUPAC Traditional name
2-chloro-6-hydroxybenzonitrile
Synonyms
2-Chloro-6-hydroxybenzonitrile
CAS Number
89999-90-6
MDL Number
MFCD01646165
PubChem SID
162088072
PubChem CID
4407995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4407995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.486751  H Acceptors
H Donor LogD (pH = 5.5) 2.125401 
LogD (pH = 7.4) 1.8727151  Log P 2.1298213 
Molar Refractivity 38.5653 cm3 Polarizability 14.679945 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.284 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% 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