4-Amino-2,3-dihydro-1,3-benzoxazol-2-one
Basic information
- CAS
81900-93-8- Standard SMILES
Nc1cccc2oc(=O)[nH]c12- InChIKey
VGLGTAGWVRMFQF-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.04292744
Names & identifiers
- Preferred name
- 4-Amino-2,3-dihydro-1,3-benzoxazol-2-one
- IUPAC
- 4-amino-3H-1,3-benzoxazol-2-one
- English name
- 2(3H)-Benzoxazolone,4-amino-(9CI)
- Molecular formula
- C7H6N2O2
- Molecular weight
- 150.13
Names & synonyms
4-amino-2,3-dihydro-1,3-benzoxazol-2-oneRefChem:517537888-682-34-Aminobenzo[d]oxazol-2(3H)-one81900-93-84-amino-3H-1,3-benzoxazol-2-oneMFCD129137684-Aminobenzoxazole-2(3H)-one2(3H)-Benzoxazolone,4-amino-(9CI)4-Amino-1,3-benzoxazol-2(3H)-oneSCHEMBL1853002SCHEMBL2484702
Show more names
4-amino-2-benzoxazolone4-AMino-3H-benzooxazol-2-one2(3H)-Benzoxazolone, 4-aMino-2(3H)-Benzoxazolone,4-aMino-(9Cl)4-amino-2,3-dihydrobenzo[2,1-d][1,3]oxazol-2-one
SCHEMBL31686101DTXSID00601657AKOS016003872AKOS017515977AS-60490SY130163DB-349168CS-0157001
Database identifiers
- CAS
81900-93-8- PubChem CID
- 19982202
- DTXSID
DTXSID00601657- EC Number
- 888-682-3
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Density
- 1.438 · 1.438±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- form
- solid
- pka
- 9 · 9.00±0.70(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- 1S/C7H6N2O2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,8H2,(H,9,10)
- InChIKey
- VGLGTAGWVRMFQF-UHFFFAOYSA-N
- SMILES
- O=C(OC1=CC=C2)NC1=C2N
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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 (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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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