3-Chloro-4-nitro-2-naphthalenecarboxylic Acid - CAS 498546-34-2

Catalog:	BB062433
Product Name:	3-Chloro-4-nitro-2-naphthalenecarboxylic Acid
CAS:	498546-34-2
Synonyms:	3-Chloro-4-nitro-2-naphthoic Acid

Technical Data

IUPAC Name:	3-chloro-4-nitronaphthalene-2-carboxylic acid
Description:	3-Chloro-4-nitro-2-naphthalenecarboxylic Acid is a versatile reactant derived from β-Naphthylamine-3-carboxylic Acid (N378050), which is an unnatural aromatic amino acid, that can be used for the manufacture of more complex compounds. β-Naphthylamine-3-carboxylic Acid can be utilized for the synthesis of novel acronycine/duocarmycin hybrid natural product.
Molecular Weight:	251.62
Molecular Formula:	C11H6ClNO4
Canonical SMILES:	C1=CC=C2C(=C1)C=C(C(=C2[N+](=O)[O-])Cl)C(=O)O
InChI:	InChI=1S/C11H6ClNO4/c12-9-8(11(14)15)5-6-3-1-2-4-7(6)10(9)13(16)17/h1-5H,(H,14,15)
InChI Key:	MNCHWWUECUYGGJ-UHFFFAOYSA-N
References:	Tietze, L., et al. Heterocycles, 86, 425 (2012).

Complexity:	330
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.9985354
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	250.9985354
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2