Methyl 4-Bromo-3-nitrobenzoate - CAS 2363-16-8

Catalog:	BB018124
Product Name:	Methyl 4-Bromo-3-nitrobenzoate
CAS:	2363-16-8
Synonyms:	4-bromo-3-nitrobenzoic acid methyl ester; methyl 4-bromo-3-nitrobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromo-3-nitrobenzoate
Description:	Methyl 4-Bromo-3-nitrobenzoate (CAS# 2363-16-8) is a useful research chemical.
Molecular Weight:	260.04
Molecular Formula:	C8H6BrNO4
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI:	InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChI Key:	BNNDHGPPQZVKMX-UHFFFAOYSA-N
Boiling Point:	320.9 °C at 760 mmHg
Density:	1.673 g/cm³
MDL:	MFCD00553089
LogP:	2.66710

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, 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:	258.94802
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	258.94802
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3