2-amino-4-fluoro-3-methylbenzoic acid - CAS 129833-28-9

Catalog:	BB007026
Product Name:	2-amino-4-fluoro-3-methylbenzoic acid
CAS:	129833-28-9
Synonyms:	2-amino-4-fluoro-3-methylbenzoic acid; 2-amino-4-fluoro-3-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-amino-4-fluoro-3-methylbenzoic acid
Description:	2-amino-4-fluoro-3-methylbenzoic acid (CAS# 129833-28-9) is a useful research chemical.
Molecular Weight:	169.15
Molecular Formula:	C8H8FNO2
Canonical SMILES:	CC1=C(C=CC(=C1N)C(=O)O)F
InChI:	InChI=1S/C8H8FNO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChI Key:	WJQGMSCRWIKPGN-UHFFFAOYSA-N
Storage:	Keep in dark place, Inert atmosphere, Room temperature
LogP:	1.99570

Publication Number	Title	Priority Date
CN-111606928-A	Azacyclodiketone compound and preparation method thereof	20190222
US-2019315712-A1	Bicyclic carboxamides and methods of use thereof	20180417
WO-2019204523-A1	Bicyclic carboxamides and methods of use thereof	20180417
AU-2019255717-A1	Bicyclic carboxamides and methods of use thereof	20180417
BR-112020021042-A2	BICYCLIC CARBOXAMIDES AND METHODS OF USE OF THE SAME	20180417

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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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.05390666
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	169.05390666
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8