3-Carboxy-4-fluorophenylboronic Acid - CAS 872460-12-3

Catalog:	BB038355
Product Name:	3-Carboxy-4-fluorophenylboronic Acid
CAS:	872460-12-3
Synonyms:	5-borono-2-fluorobenzoic acid; 5-borono-2-fluorobenzoic acid

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Computed Properties

IUPAC Name:	5-borono-2-fluorobenzoic acid
Description:	3-Carboxy-4-fluorophenylboronic Acid (CAS# 872460-12-3) is a useful research chemical.
Molecular Weight:	183.93
Molecular Formula:	C7H6FO4B
Canonical SMILES:	B(C1=CC(=C(C=C1)F)C(=O)O)(O)O
InChI:	InChI=1S/C7H6BFO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChI Key:	DGORTXQWDDXSIQ-UHFFFAOYSA-N
Boiling Point:	412.6 °C at 760 mmHg
Density:	1.49 g/cm³
MDL:	MFCD03095129
LogP:	-0.79630

Publication Number	Title	Priority Date
WO-2021178780-A1	Indazoles and azaindazoles as lrrk2 inhibitors	20200306
WO-2020241819-A1	Complex, medicine, therapeutic agent for cancer, kit and conjugate	20190529
WO-2019198024-A1	4-oxo-3,4-dihydroquinazoline compounds as inhibitors of human immunodeficiency virus replication	20180411
EP-3774775-A1	4-oxo-3,4-dihydroquinazoline compounds as inhibitors of human immunodeficiency virus replication	20180411
US-2021024503-A1	4-oxo-3,4-dihydroquinazoline compounds as inhibitors of human immunodeficiency virus replication	20180411

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GHS Hazard Statement:	H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, 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