Methyl 5-Amino-2-chlorobenzoate - CAS 42122-75-8

Catalog:	BB025050
Product Name:	Methyl 5-Amino-2-chlorobenzoate
CAS:	42122-75-8
Synonyms:	5-amino-2-chlorobenzoic acid methyl ester; methyl 5-amino-2-chlorobenzoate

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Computed Properties

IUPAC Name:	methyl 5-amino-2-chlorobenzoate
Description:	Methyl 5-Amino-2-chlorobenzoate (CAS# 42122-75-8) is a useful research chemical.
Molecular Weight:	185.61
Molecular Formula:	C8H8ClNO2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)N)Cl
InChI:	InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
InChI Key:	LBNPBOFVHYOPIB-UHFFFAOYSA-N
Boiling Point:	319.7 °C at 760 mmHg
Density:	1.311 g/cm³
LogP:	2.29000

Publication Number	Title	Priority Date
WO-2021055905-A1	Meta-diamide insecticides	20190920
WO-2020117877-A1	Compounds, compositions and methods of use	20181204
WO-2020001321-A1	Compounds with antimicrobial activity	20180627
CN-112638909-A	Compounds with antibacterial activity	20180627
WO-2016174052-A1	Antiparasitic combinations	20150430

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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:	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:	2.7