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194804-85-8 molecular structure
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4-amino-2,3-difluorobenzoic acid

ChemBase ID: 100556
Molecular Formular: C7H5F2NO2
Molecular Mass: 173.1169064
Monoisotopic Mass: 173.02883485
SMILES and InChIs

SMILES:
Nc1c(c(c(cc1)C(=O)O)F)F
Canonical SMILES:
OC(=O)c1ccc(c(c1F)F)N
InChI:
InChI=1S/C7H5F2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,10H2,(H,11,12)
InChIKey:
NGORASPPURCGPF-UHFFFAOYSA-N

Cite this record

CBID:100556 http://www.chembase.cn/molecule-100556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2,3-difluorobenzoic acid
IUPAC Traditional name
4-amino-2,3-difluorobenzoic acid
Synonyms
4-Amino-2,3-difluorobenzoic acid
CAS Number
194804-85-8
MDL Number
MFCD04114097
PubChem SID
162086321
PubChem CID
2762775

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7036948  H Acceptors
H Donor LogD (pH = 5.5) -0.70922613 
LogD (pH = 7.4) -2.2172086  Log P 1.0873066 
Molar Refractivity 38.4474 cm3 Polarizability 13.444945 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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