Benzamidine

HCID 2332CAS 123920-06-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Summenformel: C7H8N2
Durchschnittliche Molmasse: 120,15 g/mol
Monoisotopische Masse: 120,06874826

Namen und Bezeichner

Bevorzugter Name: Benzamidine
IUPAC: benzenecarboximidamide
Englischer Name: .beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-
Summenformel: C15H20O4
Molmasse: 264.32

Namen und Synonyme

benzamidine618-39-3BenzenecarboximidamideKUE3ZY3J1FNSC-243704DTXSID8045012CHEBI:41033RefChem:117157DTXCID6025012210-546-3BenzimidamidePhenylamidine

Weitere Namen anzeigen

.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-β-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)- (9CI)

MFCD00042826NSC 243704Benzamidine (Protonated)CHEMBL20936Benzamidinium chlorideBENBenzenecarboxamidineCCRIS 2952

Datenbank-Bezeichner

CAS: 123920-06-9、1670-14-0、618-39-3
PubChem CID: 2332
DTXSID: DTXSID8045012
ChEMBL: CHEMBL20936
ChEBI: CHEBI:41033
UNII: KUE3ZY3J1F
EC Number: 210-546-3
Nikkaji: J95.743G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 49,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

Solubility>18 [ug/mL] (The mean of the results at pH 7.4)

Ionization Efficiency · 6 Einträge

Positive

3.47

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section124.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]；125.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]

Physikochemische Eigenschaften

Siedepunkt: 387.6 · 387.6±42.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
pka: 14.51 · 14.51±0.70(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (54.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (54.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 90 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 2 Einträge

.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Benzenecarboximidamide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (54.4%)；Eye Irrit. 2 (100%)；STOT SE 3 (54.4%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Benzenecarboximidamide: Does not have an individual approval but may be used under an appropriate group standard