Basic information
- CAS
34844-80-9- Standard SMILES
O=C1COc2ccccc2CN1- InChIKey
LBZDEGAIDVFUHM-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 4,5-dihydro-1,4-benzoxazepin-3(2H)-one
- IUPAC
- 4,5-dihydro-1,4-benzoxazepin-3-one
- English name
- 4,5-Dihydro-1,4-benzoxazepin-3(2H)-one
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
34844-80-94,5-dihydro-1,4-benzoxazepin-3(2H)-one4,5-dihydro-1,4-benzoxazepin-3-one2,3,4,5-tetrahydro-1,4-benzoxazepin-3-oneMFCD015468351,4-Benzoxazepin-3(2H)-one, 4,5-dihydro-MLS0005547994,5-Dihydro-benzo[f][1,4]oxazepin-3-oneSCHEMBL5366327SCHEMBL9025634CHEMBL1446276DTXSID60358857
Show more names
4,5-Dihydrobenzo[f][1,4]oxazepin-3(2H)-one4,5-dihydro-1,4-benzoxazepin-3(2H)-one(SALTDATA: FREE)
LBZDEGAIDVFUHM-UHFFFAOYSA-NHMS2282P16ALBB-024340STK865694AKOS003392533LS-07921SMR000146916ST45005119
Database identifiers
- CAS
34844-80-9- PubChem CID
- 919801
- DTXSID
DTXSID60358857- ChEMBL
CHEMBL1446276
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 113 · 113-114 °C(Solv: dichloromethane (75-09-2); ethyl ether (60-29-7); ethanol (64-17-5))
- Boiling point
- 396.2 · 396.2±31.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- pka
- 14.24 · 14.24±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
3 records
Compound notes
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