Methyl 4-Amino-3-fluorobenzoate - CAS 185629-32-7

Catalog:	BB014239
Product Name:	Methyl 4-Amino-3-fluorobenzoate
CAS:	185629-32-7
Synonyms:	4-amino-3-fluorobenzoic acid methyl ester; methyl 4-amino-3-fluorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-amino-3-fluorobenzoate
Description:	Methyl 4-Amino-3-fluorobenzoate (CAS# 185629-32-7) is a useful research chemical.
Molecular Weight:	169.15
Molecular Formula:	C8H8FNO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)N)F
InChI:	InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
InChI Key:	DOMJYWCXCVFKCA-UHFFFAOYSA-N
Boiling Point:	296.33 °C at 760 mmHg
Density:	1.264 g/cm³
MDL:	MFCD08689703
LogP:	1.77570

Publication Number	Title	Priority Date
CN-113292555-A	Preparation method of Tropifexor	20210428
CN-113121393-A	Aromatic amide compound and application thereof in medicines	20191231
WO-2021136326-A1	Aryl amide compound and application thereof in medicine	20191231
CN-111162313-A	Polymer electrolyte and lithium ion battery	20191223
CN-112812113-A	Immunomodulatory compounds, compositions and uses thereof	20191115

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GHS Hazard Statement:	H302 (50%): 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:	174
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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	169.05390666
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3