3-Phenylpropyl isocyanate

HCID 3427666

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Grundinformationen

CAS: 68664-23-3
Standard-SMILES: O=C=NCCCc1ccccc1
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
Summenformel: C10H11NO
Durchschnittliche Molmasse: 161,2 g/mol
Monoisotopische Masse: 161,08406397

Namen und Bezeichner

Bevorzugter Name: 3-Phenylpropyl isocyanate
IUPAC: 3-isocyanatopropylbenzene
Englischer Name: 3-Phenylpropyl isocyanate 97
Summenformel: C10H11NO
Molmasse: 161.2

Namen und Synonyme

3-Phenylpropyl isocyanate68664-23-3DTXSID10392382RefChem:281851DTXCID60343243(3-isocyanatopropyl)benzene3-isocyanatopropylbenzene3-phenylpropylisocyanateMFCD04039909phenylpropylisocyanaten-propyl-phenyl-isocyanate(3-isocyanatopropyl)-benzene

Weitere Namen anzeigen

3-Phenylpropyl isocyanate 97%3-Phenylpropyl isocyanate 97Benzene, (3-isocyanatopropyl)-

1-(3-isocyanatopropyl)benzene(3-Isocyanato-propyl)-benzeneSCHEMBL1149239SCHEMBL3585195SCHEMBL3591086SCHEMBL35910873-Phenylpropyl isocyanate, 97%WPABAKMRZCBXTO-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 68664-23-3
PubChem CID: 3427666
DTXSID: DTXSID10392382
EC Number: 689-568-4
Nikkaji: J937.268G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Siedepunkt: 238 · 238-239 °C (lit.)
Dichte: 1.041 g/mL · 1.041 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5160(lit.)
Flammpunkt: 230 °F · >230 °F
InChI: 1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N
SMILES: O=C=NCCCc1ccccc1

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]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): 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 40 reports by companies from 3 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 23-26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3