3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one - CAS 703-51-5

Catalog:	BB034137
Product Name:	3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CAS:	703-51-5
Synonyms:	3,4-dihydro-2H-1,4-benzoxazepin-5-one; 3,4-dihydro-2H-1,4-benzoxazepin-5-one

Technical Data

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Computed Properties

IUPAC Name:	3,4-dihydro-2H-1,4-benzoxazepin-5-one
Description:	3,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one (CAS# 703-51-5) is a compound useful in organic synthesis.
Molecular Weight:	163.17
Molecular Formula:	C9H9NO2
Canonical SMILES:	C1COC2=CC=CC=C2C(=O)N1
InChI:	InChI=1S/C9H9NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChI Key:	FGKQHXRVPDLTDF-UHFFFAOYSA-N
Boiling Point:	404.7 °C at 760 mmHg
Density:	1.186 g/cm³
MDL:	MFCD02726416
LogP:	1.13760

Publication Number	Title	Priority Date
KR-20210039968-A	Bicyclic compound and use thereof	20191002
US-2021101892-A1	Bicyclic compound and use thereof	20191002
WO-2021066578-A1	Bicyclic compound and use thereof	20191002
KR-20210039666-A	Bicyclic compound and use thereof	20191002
US-11111237-B2	Bicyclic compound and use thereof	20191002

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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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.063328530
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	163.063328530
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9