23138-53-6

HCID 280454

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Grundinformationen

CAS: 23138-53-6
Standard-SMILES: COC(=O)c1ccc(N=C=O)cc1
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259309

Namen und Bezeichner

Bevorzugter Name: 23138-53-6
IUPAC: methyl 4-isocyanatobenzoate
Englischer Name: Methyl 4-isocyanatobenzoate 98
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

Methyl 4-isocyanatobenzoate23138-53-6DTXSID30299687RefChem:267467DTXCID60250822627-644-0InChI=1/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H4-Methoxycarbonyphenyl isocyanateBenzoic acid, 4-isocyanato-, methyl esterMFCD018636904-Isocyanatobenzoic acid methyl esterNSC132096

Weitere Namen anzeigen

Methyl 4-isocyanatobenzoate 98methyl 4-isocyanatobenzoate(SALTDATA: FREE)

Methyl4-isocyanatobenzoatemethyl-4-isocyanatobenzoatemethyl 4-isocyanatobenzoate;METHYL 4-ISOCYANATOBENSCHEMBL4454144-carbomethoxy-phenylisocyanateMethyl 4-isocyanatobenzoate 98%Methyl 4-isocyanatobenzoate, 98%

Datenbank-Bezeichner

CAS: 23138-53-6
PubChem CID: 280454
DTXSID: DTXSID30299687
EC Number: 627-644-0
Nikkaji: J529.554H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 55,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-52 °C (lit.)
Siedepunkt: 122 · 122-124 °C(Press: 11 Torr)
Dichte: 1.15 · 1.15±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)N=C=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 42 reports by companies from 5 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
ridadr: UN 3335
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 4-isocyanatobenzoate may be used in the preparation of benzimidazole-1-carboxamide-[N-(4-methylbenzoate)] 2-methylcarbamate. This compound shows significant antitumor potency against the prostate cancer cells.