Methyl 4-Chloro-3-methoxy-5-nitrobenzoate - CAS 63603-09-8

Catalog:	BB032211
Product Name:	Methyl 4-Chloro-3-methoxy-5-nitrobenzoate
CAS:	63603-09-8
Synonyms:	4-chloro-3-methoxy-5-nitrobenzoic acid methyl ester; methyl 4-chloro-3-methoxy-5-nitrobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 4-chloro-3-methoxy-5-nitrobenzoate
Description:	Methyl 4-Chloro-3-methoxy-5-nitrobenzoate (CAS# 63603-09-8) is a reagent in the formal total synthesis of N-methylmaysenine.
Molecular Weight:	245.62
Molecular Formula:	C9H8ClNO5
Canonical SMILES:	COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChI:	InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
InChI Key:	QNYHMMOXMRPWTK-UHFFFAOYSA-N
MDL:	MFCD16140357
LogP:	2.56660

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.0091000
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.0091000
Rotatable Bond Count:	3
Topological Polar Surface Area:	81.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2