Methyl 2-Amino-5-nitrobenzoate - CAS 3816-62-4

Catalog:	BB023553
Product Name:	Methyl 2-Amino-5-nitrobenzoate
CAS:	3816-62-4
Synonyms:	2-amino-5-nitrobenzoic acid methyl ester; methyl 2-amino-5-nitrobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 2-amino-5-nitrobenzoate
Description:	Methyl 2-Amino-5-nitrobenzoate (CAS# 3816-62-4) is a useful research chemical.
Molecular Weight:	196.16
Molecular Formula:	C8H8N2O4
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N
InChI:	InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,9H2,1H3
InChI Key:	VOQBLPBLKSXCDB-UHFFFAOYSA-N
Boiling Point:	377.9 °C at 760 mmHg
Density:	1.386 g/cm³
MDL:	MFCD00278157
LogP:	2.06800

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Related Functional Groups

Amines and Anilines

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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:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.04840674
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	98.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5