4-Bromo-2-methylphenyl isocyanate

HCID 2735594

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Grundinformationen

CAS: 1591-98-6
Standard-SMILES: Cc1cc(Br)ccc1N=C=O
InChIKey: NXAYRHQYINQHRF-UHFFFAOYSA-N
Summenformel: C8H6BrNO
Durchschnittliche Molmasse: 212,04 g/mol
Monoisotopische Masse: 210,96328

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2-methylphenyl isocyanate
IUPAC: 4-bromo-1-isocyanato-2-methylbenzene
Englischer Name: 4-BROMO-2-METHYLPHENYL ISOCYANATE
Summenformel: C8H6BrNO
Molmasse: 212.04

Namen und Synonyme

4-Bromo-2-methylphenyl isocyanate1591-98-6DTXSID80370819RefChem:98096DTXCID50321853623-257-64-bromo-1-isocyanato-2-methylbenzene4-BROMO-2-METHYLPHENylisoCYANATEBenzene, 4-bromo-1-isocyanato-2-methyl-MFCD000370394-bromo-2-methylbenzenisocyanateSCHEMBL1021321

Weitere Namen anzeigen

5-Bromo-2-isocyanatotoluene4-Bromo-2-methylphenylisocyanate-98%4-Bromo-2-methylisocyanatophenyl ester4-Bromine-2-Methylbenzene isothiocyanate5-Bromo-2-isocyanatotoluene, 4-Bromo-1-isocyanato-2-methylbenzene

2-methyl-4-bromophenyl isocyanateNXAYRHQYINQHRF-UHFFFAOYSA-NGEO-00502SBB094574AKOS0052582494-bromo-1-isocyanato-2-methyl-benzeneAS-64350BP-12360

Datenbank-Bezeichner

CAS: 1591-98-6
PubChem CID: 2735594
DTXSID: DTXSID80370819
EC Number: 623-257-6
Nikkaji: J265.461J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 177

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-50 °C(lit.)
Siedepunkt: 78 °C · 78 °C(Press: 1 Torr)
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
BRN: 7633645 · 7633645
CAS Datenbank: 1591 · 1591-98-6(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 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (97.7%): 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 (97.7%)；Eye Irrit. 2 (97.7%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.4%)；STOT SE 3 (97.7%)