2,3,4,5-Tetrahydro-1-benzoxepin-5-one

HCID 315575

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Basic information

CAS: 6786-30-7
Standard SMILES: O=C1CCCOc2ccccc21
InChIKey: KNTMEDNZPJADJU-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: 2,3,4,5-Tetrahydro-1-benzoxepin-5-one
IUPAC: 3,4-dihydro-2H-1-benzoxepin-5-one
English name: 3,4-Dihydro-2H-benzo[b]oxepin-5-one
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

2,3,4,5-tetrahydro-1-benzoxepin-5-oneRefChem:441668819-548-46786-30-73,4-Dihydro-2H-benzo[b]oxepin-5-one3,4-Dihydrobenzo[b]oxepin-5(2H)-one3,4-dihydro-2H-1-benzoxepin-5-one3,4-Dihydro-1-benzoxepin-5(2H)-oneMFCD01648756Homochromanone-5NSC241045SCHEMBL379626

Show more names

1-Benzoxepin-5(2H)-one, 3,4-dihydro-JR-8187, 3,4-Dihydrobenzo[b]oxepin-5(2H)-one, 97%

SCHEMBL1593196SCHEMBL8104524SCHEMBL8309834DTXSID503112792H,3H,4H-benzo[f]oxepin-5-one3,4-dihydro-2h-benzoxepin-5-oneAKOS008125560NSC-241045

Database identifiers

CAS: 6786-30-7
PubChem CID: 315575
DTXSID: DTXSID50311279
EC Number: 819-548-4
Nikkaji: J277.139J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 100 · 100-130 °C(Press: 4 Torr)
Density: 1.155 g/cm3 · 1.155 g/cm3(Temp: 21.5 °C)
storage temp.: Sealed in dry,Room Temperature
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2932990090 · 2932990090

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.