4-Methoxy-N-phenylaniline - CAS 1208-86-2

Catalog:	BB004992
Product Name:	4-Methoxy-N-phenylaniline
CAS:	1208-86-2
Synonyms:	4-methoxy-N-phenylaniline; 4-methoxy-N-phenylaniline

Technical Data

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Computed Properties

IUPAC Name:	4-methoxy-N-phenylaniline
Description:	4-Methoxy-N-phenylaniline (CAS# 1208-86-2) is a metabolite found from pears and apples.
Molecular Weight:	199.25
Molecular Formula:	C13H13NO
Canonical SMILES:	COC1=CC=C(C=C1)NC2=CC=CC=C2
InChI:	InChI=1S/C13H13NO/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14H,1H3
InChI Key:	OBHGSIGHEBGGFS-UHFFFAOYSA-N
Boiling Point:	335.8 °C / 760 mmHg
Density:	1.11 g/cm³
Storage:	Keep in dark place. Sealed in dry. Room temperature.
MDL:	MFCD00228649
LogP:	3.51180

Publication Number	Title	Priority Date
WO-2020138732-A1	Compound for organic electric device, organic electric device using same, and electronic apparatus using same	20181226
US-2020062787-A1	Stable Alkenyl Or Alkynyl-Containing Organosilicon Precursor Compositions	20180823
WO-2020041576-A1	Stable alkenyl or alkynyl-containing organosilicon precursor compositions	20180823
EP-3841104-A1	Stable alkenyl or alkynyl-containing organosilicon precursor compositions	20180823
US-2020032167-A1	Stabilized compositions comprising leuco compounds	20180727

PMID	Publication Date	Title	Journal
21581610	20081217	4-Meth-oxy-N-phenyl-aniline	Acta crystallographica. Section E, Structure reports online
18380463	20080514	Diphenylamine metabolism in 'braeburn' apples stored under conditions conducive to the development of internal browning	Journal of agricultural and food chemistry

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Related Functional Groups

Amines and Anilines

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Complexity:	169
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.099714038
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	199.099714038
Rotatable Bond Count:	3
Topological Polar Surface Area:	21.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1