2,3-Benzodiazin

Phthalazine

HCID 9207CAS 253-52-1

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Grundinformationen

Standard-SMILES: c1ccc2cnncc2c1
InChIKey: LFSXCDWNBUNEEM-UHFFFAOYSA-N
Summenformel: C8H6N2
Durchschnittliche Molmasse: 130,15 g/mol
Monoisotopische Masse: 130,05309819

Überblick

Phthalazine is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.

Namen und Bezeichner

Bevorzugter Name: Phthalazine
IUPAC: phthalazine
Lokaler Name: 2,3-Benzodiazin
Englischer Name: Phthalazine
Summenformel: C8H6N2
Molmasse: 130.15

Namen und Synonyme

PHTHALAZINE253-52-12,3-BenzodiazineBenzo[d]pyridazine2,3-Diazanaphthalenebeta-PhenodiazineBenzo(d)pyridazineDTXSID904940791Y28DM24NNSC-62484DTXCID8029367CHEBI:36597

Weitere Namen anzeigen

PHZβ-PhenodiazinePhthalazine>Phthalazine~99%Phthalazine,98%2,3-Benzodiazin

RefChem:173986205-963-2MFCD00006908.beta.-Phenodiazine4,5-BenzopyridazineCCRIS 6894EINECS 205-963-2NSC 62484

Datenbank-Bezeichner

CAS: 253-52-1
PubChem CID: 9207
DTXSID: DTXSID9049407
ChEMBL: CHEMBL1650268
ChEBI: CHEBI:36597
UNII: 91Y28DM24N
EC Number: 205-963-2
Nikkaji: J5.440B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 99,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesAngular frequency

LogP0.57

Physical DescriptionPale yellow solid; [Merck Index] Yellow crystalline solid; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6 Einträge

Positive

3.3

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 89 · 89-92 °C(lit.)
Siedepunkt: 189 °C29 · 189 °C29 mm Hg(lit.)
Dichte: 1.1509 · 1.1509 (rough estimate)
Brechungsindex: 1.6231 · 1.6231 (estimate)
Flammpunkt: 178 · 178-180°C/15mm
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 3.47 · 3.47(at 20℃)
Farbe: Slightly brown to beige
Wasserlöslichkeit: Soluble in water, methanol, chloroform.
Merck: 14 · 14,7370
BRN: 109240 · 109240
InChI: 1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
InChIKey: LFSXCDWNBUNEEM-UHFFFAOYSA-N
SMILES: c1ccc2cnncc2c1
CAS Datenbank: 253 · 253-52-1(CAS DataBase Reference)
NIST chemische Informationen: Phthalazine(253-52-1)
EPA chemische Informationen: Phthalazine (253-52-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummarySuspected mutagen; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesMuta. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339900
risk_code: 36/37/38-68
hazard_code: Xi,Xn
safety_code: 24/25-37/39-36-26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 3Muta. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPhthalazine: INACTIVE

Anwendungen

VerwendenPhthalazine is a heterocyclic organic compound isomeric with quinoxaline, cinnoline and quinazoline. Aminophthalazine compounds serve as effective phosphodiesterase (PDE) inhibitors.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

深圳市健竹科技有限公司0755-89218110 13480856786

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: Phthalazine is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.