Methyl 4-Chloro-3-nitrobenzoate - CAS 14719-83-6

Catalog:	BB010175
Product Name:	Methyl 4-Chloro-3-nitrobenzoate
CAS:	14719-83-6
Synonyms:	4-chloro-3-nitrobenzoic acid methyl ester; methyl 4-chloro-3-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 4-chloro-3-nitrobenzoate
Description:	Methyl 4-Chloro-3-nitrobenzoate (CAS# 14719-83-6) is a useful research chemical.
Molecular Weight:	215.59
Molecular Formula:	C8H6ClNO4
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI:	InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChI Key:	XRTKWPWDSUNLHS-UHFFFAOYSA-N
Boiling Point:	313.2 °C at 760 mmHg
Density:	1.426 g/cm³
MDL:	MFCD00016989
LogP:	2.55800

Publication Number	Title	Priority Date
CN-112342204-A	Enzymatic synthesis method of dabigatran intermediate and lipase	20201127
JP-2021050276-A	Ink, method of manufacturing the ink, and temperature indicator using the ink	20190925
WO-2021059568-A1	Ink, method for producing said ink, and temperature indicator using said ink	20190925
WO-2020132549-A1	Sting heterocycle agonists and uses thereof	20181221
WO-2020132566-A1	Sting pyrazole agonists and uses thereof	20181221

PMID	Publication Date	Title	Journal
21583229	20090523	Methyl 4-anilino-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
21201483	20080116	Methyl 4-chloro-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (84.44%): 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:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.9985354
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.9985354
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1