3-Carboxy-5-fluorophenylboronic Acid - CAS 871329-84-9

Catalog:	BB038293
Product Name:	3-Carboxy-5-fluorophenylboronic Acid
CAS:	871329-84-9
Synonyms:	3-borono-5-fluorobenzoic acid; 3-borono-5-fluorobenzoic acid

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Computed Properties

IUPAC Name:	3-borono-5-fluorobenzoic acid
Description:	3-Carboxy-5-fluorophenylboronic Acid (CAS# 871329-84-9) is a useful research chemical.
Molecular Weight:	183.93
Molecular Formula:	C7H6FO4B
Canonical SMILES:	B(C1=CC(=CC(=C1)F)C(=O)O)(O)O
InChI:	InChI=1S/C7H6BFO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,(H,10,11)
InChI Key:	APHPXZJIUTVQNC-UHFFFAOYSA-N
Boiling Point:	434 °C at 760 mmHg
Melting Point:	112-116 °C
Purity:	≥ 95 %
Density:	1.49 g/cm³
Appearance:	White solid
LogP:	-0.79630

Publication Number	Title	Priority Date
CN-112679535-A	Small molecule PAD4 inhibitor and preparation method and application thereof	20210106
CN-111146496-A	Polymer electrolyte and lithium ion battery containing same	20191223
CN-111162313-A	Polymer electrolyte and lithium ion battery	20191223
CN-111146496-B	Polymer electrolyte and lithium ion battery containing same	20191223
EP-3636637-A1	Inhibiting fatty acid synthase (fasn)	20181010

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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:	199
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.0343170
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	184.0343170
Rotatable Bond Count:	2
Topological Polar Surface Area:	77.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0