Methyl 3-Amino-5-chlorobenzoate - CAS 21961-31-9

Catalog:	BB017225
Product Name:	Methyl 3-Amino-5-chlorobenzoate
CAS:	21961-31-9
Synonyms:	3-amino-5-chlorobenzoic acid methyl ester; methyl 3-amino-5-chlorobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-amino-5-chlorobenzoate
Description:	Methyl 3-Amino-5-chlorobenzoate (CAS# 21961-31-9) is a useful research chemical.
Molecular Weight:	185.61
Molecular Formula:	C8H8ClNO2
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)Cl)N
InChI:	InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
InChI Key:	ORKTXZHKYFWCRB-UHFFFAOYSA-N
Boiling Point:	329.413 °C at 760 mmHg
Density:	1.311 g/cm³
MDL:	MFCD11053764
LogP:	2.29000

Publication Number	Title	Priority Date
WO-2021021951-A1	Wdr5-myc inhibitors	20190729
CN-111285806-A	Pyrazole compound and preparation method, application and pharmaceutical composition thereof	20181206
WO-2020117877-A1	Compounds, compositions and methods of use	20181204
WO-2019197468-A1	N-(cyclopropylmethyl)-5-(methylsulfonyl)-n-{1-[1-(pyrimidin-2-yl)-1h-1,2,4-triazol-5-yl]ethyl}benzamide derivatives and the corresponding pyridine-carboxamide derivatives as pesticides	20180412
AU-2019250361-A1	N-(cyclopropylmethyl)-5-(methylsulfonyl)-N-{1-[1-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide derivatives and the corresponding pyridine-carboxamide derivatives as pesticides	20180412

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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:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.0243562
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	185.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1