Ethyl-4-isothiocyanatobenzoat

Ethyl 4-isothiocyanatobenzoate

HCID 71003CAS 1205-06-7

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Grundinformationen

Standard-SMILES: CCOC(=O)c1ccc(N=C=S)cc1
InChIKey: MLOJHUCMCKBDLV-UHFFFAOYSA-N
Summenformel: C10H9NO2S
Durchschnittliche Molmasse: 207,25 g/mol
Monoisotopische Masse: 207,0353997

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-isothiocyanatobenzoate
IUPAC: ethyl 4-isothiocyanatobenzoate
Lokaler Name: Ethyl-4-isothiocyanatobenzoat
Englischer Name: 4-Ethoxycarbonylphenyl isothiocyanate
Summenformel: C10H9NO2S
Molmasse: 207.25

Namen und Synonyme

Ethyl 4-isothiocyanatobenzoate1205-06-7Benzoic acid, 4-isothiocyanato-, ethyl esterEINECS 214-880-0DTXSID80152879NSC 294821RefChem:138774DTXCID4075370214-880-0InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H4-Ethoxycarbonylphenyl isothiocyanate4-Ethoxycarbonylphenylisothiocyanate

Weitere Namen anzeigen

arsinidynedysprosium4-Ethoxyxyphenyl isothiocyanateEthyl4-isothiocyanatobenzoate98%p-Carbethoxyphenyl isothiocyanate4-Carbethoxyphenyl isothiocyanateEthyl 4-isothiocyanatobenzoate 98%

MFCD000220584-(ethoxycarbonyl)phenyl isothiocyanate4-Isothiocyanatobenzoic acid ethyl esterethyl p-isothiocyanatobenzoatep-carbethoxyphenylisothiocyanateSCHEMBL1457515Ethyl 4-isothiocyanatobenzoate #4-carboethoxyphenyl isothiocyanate

Datenbank-Bezeichner

CAS: 1205-06-7
PubChem CID: 71003
DTXSID: DTXSID80152879
EC Number: 214-880-0
Nikkaji: J217.048E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 70,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 57 °C · 57 °C
Siedepunkt: 123 · 123-127°C 1mm
Dichte: 1.2784 · 1.2784 (rough estimate)
Brechungsindex: 1.525 · 1.5250 (estimate)
Flammpunkt: 123 · 123-127°C/1mm
storage temp.: 0 · Store at 0-8 °C
Aggregatzustand: fused solid
Farbe: White
Wasserlöslichkeit: 18.65 mg/L · 18.65mg/L(25 ºC)
BRN: 2213400 · 2213400
CAS Datenbank: 1205 · 1205-06-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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.