3-Carboxy-4-chlorophenylboronic Acid - CAS 913835-32-2

Catalog:	BB040142
Product Name:	3-Carboxy-4-chlorophenylboronic Acid
CAS:	913835-32-2
Synonyms:	5-borono-2-chlorobenzoic acid; 5-borono-2-chlorobenzoic acid

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Computed Properties

IUPAC Name:	5-borono-2-chlorobenzoic acid
Description:	3-Carboxy-4-chlorophenylboronic Acid (CAS# 913835-32-2) is a useful research chemical.
Molecular Weight:	200.38
Molecular Formula:	C7H6ClO4B
Canonical SMILES:	B(C1=CC(=C(C=C1)Cl)C(=O)O)(O)O
InChI:	InChI=1S/C7H6BClO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChI Key:	RHIXAJHFXGTSAL-UHFFFAOYSA-N
Boiling Point:	438.025 °C at 760 mmHg
Density:	1.552 g/cm³
MDL:	MFCD06801689
LogP:	-0.28200

Publication Number	Title	Priority Date
WO-2020241819-A1	Complex, medicine, therapeutic agent for cancer, kit and conjugate	20190529
EP-3636637-A1	Inhibiting fatty acid synthase (fasn)	20181010
US-2020115368-A1	Inhibiting fatty acid synthase (fasn)	20181010
WO-2020077071-A1	Inhibiting fatty acid synthase (fasn)	20181010
US-10875848-B2	Inhibiting fatty acid synthase (FASN)	20181010

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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:	200.0047665
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	200.0047665
Rotatable Bond Count:	2
Topological Polar Surface Area:	77.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0