2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one

HCID 717428

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 30914-88-6
Standard SMILES: CC1(C)NC(=O)c2ccccc2O1
InChIKey: RXDGEARQCVVVIF-UHFFFAOYSA-N
Molecular formula: C10H11NO2
Average molar mass: 177.2 g/mol
Monoisotopic mass: 177.07897859

Names & identifiers

Preferred name: 2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one
IUPAC: 2,2-dimethyl-3H-1,3-benzoxazin-4-one
English name: 2,2-Dimethyl-1,3-benzoxazin-4-one
Molecular formula: C10H11NO2
Molecular weight: 177.2

Names & synonyms

2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-oneRefChem:441290839-235-630914-88-62,2-dimethyl-2,3-dihydro-4H-1,3-benzoxazin-4-one2,2-DIMETHYL-1,3-BENZOXAZIN-4-ONE2,2-DIMETHYL-2H-BENZO[E][1,3]OXAZIN-4(3H)-ONE2,2-dimethyl-3H-1,3-benzoxazin-4-one2,2-Dimethyl-2,3-dihydro-benzo[e][1,3]oxazin-4-one4H-1,3-Benzoxazin-4-one, 2,3-dihydro-2,2-dimethyl-MFCD00767789DTXSID00352051

Show more names

2,2-DiMethyl-2,3-dihydrobenzo[e]oxazin-4-one2,2-DiMethyl-2,3-dihydrobenzo-1,3-oxazin-4-one

2,2-Dimethyl-2,3-dihydro-4H-benzo[e][1,3]oxazin-4-one2,2-dimethyl-3H-benzo[e]1,3-oxazin-4-oneSCHEMBL1711500SCHEMBL7784334SCHEMBL17315854SCHEMBL17977317RXDGEARQCVVVIF-UHFFFAOYSA-NHMS1608D09

Database identifiers

CAS: 30914-88-6
PubChem CID: 717428
DTXSID: DTXSID00352051
EC Number: 839-235-6
Nikkaji: J854.560J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 135 · 135-137 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling point: 370.8 · 370.8±22.0 °C(Predicted)
Density: 1.119 · 1.119±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Ethyl Acetate (Slightly)
form: Solid
pka: 13.2 · 13.20±0.40(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

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

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