Home > Compound List > Compound details
84832-02-0 molecular structure
click picture or here to close

methyl 3-amino-2,6-difluorobenzoate

ChemBase ID: 97831
Molecular Formular: C8H7F2NO2
Molecular Mass: 187.1434864
Monoisotopic Mass: 187.04448491
SMILES and InChIs

SMILES:
O(C(=O)c1c(c(ccc1F)N)F)C
Canonical SMILES:
COC(=O)c1c(F)ccc(c1F)N
InChI:
InChI=1S/C8H7F2NO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,11H2,1H3
InChIKey:
IUXHGFLADBGDTR-UHFFFAOYSA-N

Cite this record

CBID:97831 http://www.chembase.cn/molecule-97831.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-2,6-difluorobenzoate
IUPAC Traditional name
methyl 3-amino-2,6-difluorobenzoate
Synonyms
2,4-Difluoro-3-(methoxycarbonyl)aniline
Methyl 3-amino-2,6-difluorobenzoate
CAS Number
84832-02-0
MDL Number
MFCD13195461
PubChem SID
162084370
PubChem CID
45480188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49203 external link Add to cart Please log in.
Data Source Data ID
PubChem 45480188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.229946  H Acceptors
H Donor LogD (pH = 5.5) 1.4331884 
LogD (pH = 7.4) 1.4332006  Log P 1.4332007 
Molar Refractivity 43.2165 cm3 Polarizability 15.460563 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
23-24°C expand Show data source
Storage Warning
Harmful/Irritant 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