2,4-Dimethoxyphenyl isocyanate

HCID 601637CAS 84370-87-6

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Grundinformationen

Standard-SMILES: COc1ccc(N=C=O)c(OC)c1
InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYSA-N
Summenformel: C9H9NO3
Durchschnittliche Molmasse: 179,17 g/mol
Monoisotopische Masse: 179,05824315

Namen und Bezeichner

Bevorzugter Name: 2,4-Dimethoxyphenyl isocyanate
IUPAC: 1-isocyanato-2,4-dimethoxybenzene
Englischer Name: 2,4-Dimethoxyphenyl isocyanate
Summenformel: C9H9NO3
Molmasse: 179.17

Namen und Synonyme

2,4-Dimethoxyphenyl isocyanate84370-87-61-Isocyanato-2,4-dimethoxybenzeneBenzene, 1-isocyanato-2,4-dimethoxy-BBD3Y6XDN3EINECS 282-747-4DTXSID302333492,4-DIMETHOXY-1-ISOCYANATOBENZENERefChem:82485DTXCID80155840282-747-4WRAZHLRMDRTLOZ-UHFFFAOYSA-N

Weitere Namen anzeigen

2,4-Dimethoxyphenyl2,4-Dimethoxyphenyl isocyanate,97%2,4-DiMethoxyphenyl isocyanate, 97% 5GR2,4-DiMethoxyphenyl isocyanate, 97% 1GRBenzene, 1-isocyanato-2,4-dimethoxy- (9CI)

2,4-DIMETHOXYPHENylisoCYANATEMFCD000020051-isocyanato-2,4-dimethoxy-benzene2,4-dimethoxybenzenisocyanateUNII-BBD3Y6XDN324-Dimethoxyphenyl isocyanateSCHEMBL703276SCHEMBL29541267

Datenbank-Bezeichner

CAS: 84370-87-6
PubChem CID: 601637
DTXSID: DTXSID30233349
UNII: BBD3Y6XDN3
EC Number: 282-747-4
Nikkaji: J236.286D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 47,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-32°C
Siedepunkt: 139 · 139-141°C 11mm
Dichte: 1.2822 · 1.2822 (rough estimate)
Brechungsindex: 1.5465 · 1.5465-1.5485
Flammpunkt: 110 °C · >110°C
Aggregatzustand: Liquid After Melting
Farbe: Clear light yellow
BRN: 1106649 · 1106649
InChI: 1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYSA-N
SMILES: COc1ccc(N=C=O)c(OC)c1
CAS Datenbank: 84370 · 84370-87-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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 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 (100%)；Acute Tox. 4 (90.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29291090
risk_code: 36/37/38-20/21/22-42
hazard_code: Xn
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: II
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