Methyl 2-Methyl-6-nitrobenzoate - CAS 61940-22-5

Catalog:	BB031341
Product Name:	Methyl 2-Methyl-6-nitrobenzoate
CAS:	61940-22-5
Synonyms:	2-methyl-6-nitrobenzoic acid methyl ester; methyl 2-methyl-6-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 2-methyl-6-nitrobenzoate
Description:	Methyl 2-Methyl-6-nitrobenzoate (CAS# 61940-22-5) is an ester derivative of 2-Methyl-nitrobenzoic Acid (M325545), an derivative of Anthranilic Acid (A679220).
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC
InChI:	InChI=1S/C9H9NO4/c1-6-4-3-5-7(10(12)13)8(6)9(11)14-2/h3-5H,1-2H3
InChI Key:	XPVBLOOMFDNJTH-UHFFFAOYSA-N
Boiling Point:	283.4 °C at 760 mmHg
Density:	1.255 g/cm³
LogP:	2.21300

Publication Number	Title	Priority Date
CN-113072441-A	Preparation method of 2-methoxy-6-methylbenzoic acid	20210419
CN-112979656-A	Compound for targeted degradation of BTK protein	20191212
WO-2021003501-A1	Chemical compounds	20190703
CN-110621664-A	Novel piperidine-2, 6-dione derivatives and uses thereof	20170512
EP-3623366-A1	Novel piperidine-2,6-dione derivative and use thereof	20170512

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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:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1