6-Nitrohexanoic acid - CAS 10269-96-2

Catalog:	BB000920
Product Name:	6-Nitrohexanoic acid
CAS:	10269-96-2
Synonyms:	6-nitrohexanoic acid

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Computed Properties

IUPAC Name:	6-nitrohexanoic acid
Description:	6-Nitrohexanoic acid (CAS# 10269-96-2 ) is a useful research chemical.
Molecular Weight:	161.16
Molecular Formula:	C6H11NO4
Canonical SMILES:	C(CCC(=O)O)CC[N+](=O)[O-]
InChI:	InChI=1S/C6H11NO4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)
InChI Key:	RDMHCTBEKVBKLF-UHFFFAOYSA-N
Boiling Point:	136 ℃0.3 mmHg (lit.)
Melting Point:	21-22 ℃(lit.)
Purity:	95 %
Density:	1.186 g/mL at 25 ℃(lit.)
MDL:	MFCD00075346
LogP:	1.43130

Publication Number	Title	Priority Date
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2019079701-A1	HETEROBIFUNCTIONAL COMPOUNDS HAVING IMPROVED SPECIFICITY FOR BRD4 BROMODOMAINE	20171020
EP-3676268-A1	Heterobifunctional compounds with improved specificityfor the bromodomain of brd4	20171020
US-2021130368-A1	Heterobifunctional compounds with improved specificity	20171020
JP-2015214708-A	Phase separation structure and manufacturing method thereof	20150706

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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:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.06880783
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	161.06880783
Rotatable Bond Count:	5
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6