2(3H)-Benzoxazolone (HCID 6043)

Überblick

2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as a phytoalexin and an allelochemical.

Namen und Bezeichner

Bevorzugter Name: 2(3H)-Benzoxazolone
IUPAC: 3H-1,3-benzoxazol-2-one
Lokaler Name: 2-Benzoxazolinon
Englischer Name: 2-Benzoxazolinone
Summenformel: C7H5NO2
Molmasse: 135.12

Namen und Synonyme

2-BENZOXAZOLINONE59-49-4Benzoxazolone2(3H)-Benzoxazolonebenzoxazolin-2-onebenzoxazolin-2(3H)-onebenzoxalinoneDTXSID9049324CHEBI:145233NSC-38123X996Q809VDTXCID8029280

Weitere Namen anzeigen

benzo[d]oxazol-2-ol3H-BENZOOXAZOL-2-ONEusafek-5429USAF ek-5429AKOS B0297572-Benzoxaxolol2-BENZOXAZOLONE

benzoxazolone-2RefChem:85562200-430-0Benzoxazolinone1,3-Benzoxazol-2(3H)-one2-HydroxybenzoxazoleBenzo[D]Oxazol-2(3H)-One2-Benzoxazolol

Datenbank-Bezeichner

CAS: 59-49-4
PubChem CID: 6043
DTXSID: DTXSID9049324
ChEMBL: CHEMBL280323
ChEBI: CHEBI:145233
UNII: 3X996Q809V
EC Number: 200-430-0
Nikkaji: J36.095C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 158

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP · 2 Einträge

1.16

Solubility>20.3 [ug/mL] (The mean of the results at pH 7.4)

Boiling Point335.00 °C. @ 760.00 mm Hg

Melting Point141 - 142 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-139 °C(lit.)
Siedepunkt: 248.79 °C · 248.79°C (rough estimate)
Dichte: 1.3124 · 1.3124 (rough estimate)
Brechungsindex: 1.58 · 1.5800 (estimate)
Flammpunkt: 160 °C · 160 °C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 9.5 · 9.50±0.70(Predicted)
Aggregatzustand: Powder
Farbe: Light beige to brown-gray
Wasserlöslichkeit: soluble in hot water
BRN: 119481 · 119481
InChI: 1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N
SMILES: O=C1Nc2ccccc2O1
LogP: 1.16 · 1.160
CAS Datenbank: 59 · 59-49-4(CAS DataBase Reference)
NIST chemische Informationen: Benzoxazolone(59-49-4)
EPA chemische Informationen: 2 · 2-Benzoxazolinone (59-49-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (36.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29349990
RTECS-Nr.: DM4905000
risk_code: 20/21/22-22-24/25-36/37/38
Toxizität: LD50 orl-rat: 700 mg/kg MDCHAG 4(1),308,64
hazard_code: Xn
hazard_note: Harmful
safety_code: 36-24/25-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing Information2(3H)-Benzoxazolone: ACTIVE

Darstellung · 1 Eintrag

synthetische2-benzoxazolinone synthesis method: add o-aminophenol, urea and solvent chlorobenzene into the reaction kettle, protect with nitrogen, the reaction temperature is 50～132 ℃, the reaction time is 6h, after the reaction is completed, it is cooled with ice brine, crystallized, Filter the finished product. It is also possible to use o-aminophenol to react with phosgene in the solvent chlorobenzene, quickly pass phosgene within 20 ~ 40 ° C, then heat up to 100 ~ 130 ° C, and then pass phosgene at a lower speed, after the reaction is completed, pass nitrogen to catch up. Phosgene, after work-up, can also obtain 2-benzoxazolinone.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

2-Aminophenol S,S-Bis(1-phenyl-1H-tetrazol-5-yl)dithiocarbonat 1-Phenyltetrazol-5-thiol 2,3-Dichloro-5-nitropyridine Salicylohydroxamsure 3-Chloro-2-hydroxy-5-nitropyridine

Nachgelagerte Produkte

2,6-Dichlorbenzoxazol (2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde 2(3H)-Benzoxazolone, 3-(3-hydroxypropyl)-3-(2-Chloro-acetyl)-3H-benzooxazol-2-one [3-(3-Chloro-9-oxa-1,2,10-triaza-anthracen-10-yl)-propyl]-dimethyl-amine 2-Chloro-10-methyl-3,4-diazaphenoxazine 2(3H)-Benzoxazolone, 5-hydroxy-

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.

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HRID 33371als Eduktuspto-grants-2008_09

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