CAS 703-51-5 2,3,4,5-Tetrahydro-1,4-benzoxazepin-5-one (HCID 340629)

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Basic information

CAS: 703-51-5
Standard SMILES: O=C1NCCOc2ccccc21
InChIKey: FGKQHXRVPDLTDF-UHFFFAOYSA-N
Molecular formula: C9H9NO2
Average molar mass: 163.17 g/mol
Monoisotopic mass: 163.06332853

Names & identifiers

Preferred name: 2,3,4,5-Tetrahydro-1,4-benzoxazepin-5-one
IUPAC: 3,4-dihydro-2H-1,4-benzoxazepin-5-one
English name: 3,4-Hihydro-1,4-benzoxazepin-5(2H)-one
Molecular formula: C9H9NO2
Molecular weight: 163.17

Names & synonyms

2,3,4,5-tetrahydro-1,4-benzoxazepin-5-oneRefChem:441657817-855-8703-51-53,4-Dihydrobenzo[f][1,4]oxazepin-5(2H)-one3,4-dihydro-1,4-benzoxazepin-5(2H)-one3,4-dihydro-2H-1,4-benzoxazepin-5-one3,4-Hihydro-1,4-benzoxazepin-5(2H)-oneMFCD027264161,4-Benzoxazepin-5(2H)-one, 3,4-dihydro-MLS0031712753,4-dihydro-1,4-benzoxazepine-5(2H)-one

Show more names

2-oxa-5-azabicyclo[5.4.0]undeca-7,9,11-trien-6-one

34-Dihydrobenzo[f][14]oxazepin-5(2H)-oneNSC3714853,4-dihydro-2h-benzo[f][1,4]oxazepin-5-oneSCHEMBL352852SCHEMBL520027SCHEMBL7475893SCHEMBL14552513SCHEMBL19467520

Database identifiers

CAS: 703-51-5
PubChem CID: 340629
DTXSID: DTXSID60321187
EC Number: 817-855-8
Nikkaji: J2.181.009F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 115 · 115-116 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling point: 404.7 · 404.7±25.0 °C(Predicted)
Density: 1.186 · 1.186±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.31 · 14.31±0.20(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362