4-Amino-2-fluorobenzonitrile - CAS 53312-80-4

Catalog:	BB028129
Product Name:	4-Amino-2-fluorobenzonitrile
CAS:	53312-80-4
Synonyms:	4-amino-2-fluorobenzonitrile; 4-amino-2-fluorobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-amino-2-fluorobenzonitrile
Description:	4-Amino-2-fluorobenzonitrile (CAS# 53312-80-4) is a useful research chemical.
Molecular Weight:	136.13
Molecular Formula:	C7H5FN2
Canonical SMILES:	C1=CC(=C(C=C1N)F)C#N
InChI:	InChI=1S/C7H5FN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
InChI Key:	FDUGOYTWYJZNNP-UHFFFAOYSA-N
Boiling Point:	288.2 °C at 760 mmHg
Density:	1.25 g/cm³
MDL:	MFCD07368709
LogP:	1.86078

Publication Number	Title	Priority Date
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WO-2021032588-A1	Macrocyclic sulfonylamide derivatives useful as nlrp3 inhibitors	20190816

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GHS Hazard Statement:	H302 (100%): 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, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.04367633
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	136.04367633
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1