2-Amino-4,5-difluorobenzoic Acid - CAS 83506-93-8

Catalog:	BB037044
Product Name:	2-Amino-4,5-difluorobenzoic Acid
CAS:	83506-93-8
Synonyms:	2-amino-4,5-difluorobenzoic acid; 2-amino-4,5-difluorobenzoic acid

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Computed Properties

IUPAC Name:	2-amino-4,5-difluorobenzoic acid
Description:	2-Amino-4,5-difluorobenzoic Acid (CAS# 83506-93-8) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	173.12
Molecular Formula:	C7H5F2NO2
Canonical SMILES:	C1=C(C(=CC(=C1F)F)N)C(=O)O
InChI:	InChI=1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
InChI Key:	DGOZIZVTANAGCA-UHFFFAOYSA-N
Boiling Point:	326.8 °C at 760 mmHg
Density:	1.536 g/cm³
MDL:	MFCD00077509
LogP:	1.82640

Publication Number	Title	Priority Date
CN-111763214-A	Preparation method of icotinib	20200810
WO-2021211784-A2	Method of treating coronavirus infections	20200415
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
WO-2021155194-A1	Therapeutic peptides	20200129
CN-113121599-A	Fluorescent probe for targeting mitochondrial G-quadruplex DNA and preparation method and application thereof	20191231

PMID	Publication Date	Title	Journal
21497545	20110701	FT-IR, Raman and DFT study of 2-amino-5-fluorobenzoic acid and its biological activity with other halogen (Cl, Br) substitution	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
16919499	20070601	FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	188
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.02883473
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	173.02883473
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5