Basic information
- CAS
5735-53-5- Standard SMILES
c1ccc2c(c1)NCCO2- InChIKey
YRLORWPBJZEGBX-UHFFFAOYSA-N- Molecular formula
- C8H9NO
- Average molar mass
- 135.16 g/mol
- Monoisotopic mass
- 135.06841391
Overview
3,4-Dihydro-2H-1,4-benzoxazine is a benzoxazine.
Names & identifiers
- Preferred name
- 3,4-Dihydro-2H-1,4-benzoxazine
- IUPAC
- 3,4-dihydro-2H-1,4-benzoxazine
- English name
- Benzomorpholine
- Molecular formula
- C8H9NO
- Molecular weight
- 135.16
Names & synonyms
3,4-Dihydro-2H-1,4-benzoxazineRefChem:486101689-049-2Benzomorpholine5735-53-53,4-dihydro-2H-benzo[b][1,4]oxazine3,4-Dihydro-2H-benzo[1,4]oxazineMFCD021810982H-1,4-Benzoxazine, 3,4-dihydro-SCHEMBL88894DTXSID003428563,4-dihydro-2H-1,4-benzooxazine
Show more names
AKOS BC-1149AKOS BBS-00002717CHEMBRDG-BB 4005008benzenebenzomorpholine
3,4-Dihydro-1,4(2H)-benzoxazine3,4-Dihydro-2H-1,4-benzoxazine #AKOS000271206CS-W0047832,3-Dihydro-1,4-benzoxazineAM20040746FT-0655319SCHEMBL11364
Database identifiers
- CAS
5735-53-5- PubChem CID
- 585096
- DTXSID
DTXSID00342856- ChEBI
CHEBI:194770- EC Number
- 689-049-2
- Nikkaji
- J61.239A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Boiling point
- 85 °C/0.75mm · 85°C/0.75mm
- Density
- 1.095 · 1.095±0.06 g/cm3(Predicted)
- refractive index
- 1.6 · 1.60
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- pka
- 4.37 · 4.37±0.20(Predicted)
- color
- Colorless to Yellow to Orange
- Water Solubility
- Sparingly soluble in water.(0.26 g/L) (25°C),
- InChI
- InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
- InChIKey
- YRLORWPBJZEGBX-UHFFFAOYSA-N
- SMILES
- O1C2=CC=CC=C2NCC1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (28.6%)
Safety data
- hs_code
- 2934999090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
86 records
Compound notes
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