Home > Compound List > Compound details
86867-68-7 molecular structure
click picture or here to close

2-[2-(difluoromethoxy)phenyl]acetic acid

ChemBase ID: 70151
Molecular Formular: C9H8F2O3
Molecular Mass: 202.1548264
Monoisotopic Mass: 202.04415056
SMILES and InChIs

SMILES:
C(=O)(Cc1c(cccc1)OC(F)F)O
Canonical SMILES:
OC(=O)Cc1ccccc1OC(F)F
InChI:
InChI=1S/C9H8F2O3/c10-9(11)14-7-4-2-1-3-6(7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
InChIKey:
HQSIEUGDICOLBI-UHFFFAOYSA-N

Cite this record

CBID:70151 http://www.chembase.cn/molecule-70151.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(difluoromethoxy)phenyl]acetic acid
IUPAC Traditional name
[2-(difluoromethoxy)phenyl]acetic acid
Synonyms
2-[2-(difluoromethoxy)phenyl]acetic acid
2-(Difluoromethoxy)phenylacetic acid
CAS Number
86867-68-7
MDL Number
MFCD00236237
PubChem SID
162035876
PubChem CID
2774125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8647637  H Acceptors
H Donor LogD (pH = 5.5) 0.7404063 
LogD (pH = 7.4) -0.8513579  Log P 2.3800812 
Molar Refractivity 43.8377 cm3 Polarizability 16.701664 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78°C expand Show data source
Hydrophobicity(logP)
1.779 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
95+% 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