Methyl 3-isocyanatobenzoate

HCID 2733366CAS 41221-47-0

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(N=C=O)c1
InChIKey: WBGWGERFPSYHDT-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259309

Namen und Bezeichner

Bevorzugter Name: Methyl 3-isocyanatobenzoate
IUPAC: methyl 3-isocyanatobenzoate
Englischer Name: Methyl 3-isocyanatobenzoate
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

Methyl 3-isocyanatobenzoate41221-47-0DTXSID80369864RefChem:355068DTXCID30320900626-770-33-Carbomethoxyphenyl isocyanateMETHYL3-ISOCYANATOBENZOATE3-(METHOXYCARBONYL)PHENYL ISOCYANATE3-isocyanatobenzoic acid methyl esterMFCD00037077Benzoic acid, 3-isocyanato-, methyl ester

Weitere Namen anzeigen

m-Methoxycarbonylphenyl Isocyanate3-CARBOMETHOXYPHENYL ISOCYANATE 99%3-Carbomethoxyphenyl isocyanate, GC 97%

methyl-3-isocyanatobenzoateA825471SCHEMBL40349WBGWGERFPSYHDT-UHFFFAOYSA-NMethyl 3-isocyanatobenzoate, 97%ALBB-0030243-Carbomethoxyphenyl isocyanate,99%BBL037650

Datenbank-Bezeichner

CAS: 41221-47-0
PubChem CID: 2733366
DTXSID: DTXSID80369864
EC Number: 626-770-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 55,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 233

Physikochemische Eigenschaften

Schmelzpunkt: 35 · 35-38 °C(lit.)
Siedepunkt: 309.06 °C · 309.06°C (rough estimate)
Dichte: 1.3312 · 1.3312 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 0 · 0-6°C
CAS Datenbank: 41221 · 41221-47-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (11.4%)；Acute Tox. 4 (11.4%)；Resp. Sens. 1 (100%)；STOT SE 3 (11.4%)