3-Fluoro-5-nitrobenzoic Acid - CAS 14027-75-9

Catalog:	BB009051
Product Name:	3-Fluoro-5-nitrobenzoic Acid
CAS:	14027-75-9
Synonyms:	3-fluoro-5-nitrobenzoic acid; 3-fluoro-5-nitrobenzoic acid

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Computed Properties

IUPAC Name:	3-fluoro-5-nitrobenzoic acid
Description:	3-Fluoro-5-nitrobenzoic Acid (CAS# 14027-75-9) is a useful research chemical.
Molecular Weight:	185.11
Molecular Formula:	C7H4FNO4
Canonical SMILES:	C1=C(C=C(C=C1[N+](=O)[O-])F)C(=O)O
InChI:	InChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChI Key:	VIPUIECMSDQUIK-UHFFFAOYSA-N
Boiling Point:	341.2 °C at 760 mmHg
Density:	1.568 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD05864360
LogP:	1.95530

Publication Number	Title	Priority Date
WO-2017013593-A1	Isoquinolinone derivatives as parp inhibitors	20150722
AU-2016243527-A1	Maytansinoid derivatives, conjugates thereof, and methods of use	20150327
CA-2978340-A1	Maytansinoid derivatives, conjugates thereof, and methods of use	20150327
CN-107995912-A	CHROMATOGRAPHIC FRACTIONATION AND MASS derivative, its conjugate and application method	20150327
EP-3273998-A1	Maytansinoid derivatives, conjugates thereof, and methods of use	20150327

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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:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.01243577
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.01243577
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8