4-Bromphenylisocyanat

4-Bromophenyl isocyanate

HCID 75609CAS 2493-02-9

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Grundinformationen

Standard-SMILES: O=C=Nc1ccc(Br)cc1
InChIKey: CZQIJQFTRGDODI-UHFFFAOYSA-N
Summenformel: C7H4BrNO
Durchschnittliche Molmasse: 198,02 g/mol
Monoisotopische Masse: 196,94763

Namen und Bezeichner

Bevorzugter Name: 4-Bromophenyl isocyanate
IUPAC: 1-bromo-4-isocyanatobenzene
Lokaler Name: 4-Bromphenylisocyanat
Englischer Name: 4-BROMOPHENYL ISOCYANATE
Summenformel: C7H4BrNO
Molmasse: 198.02

Namen und Synonyme

4-Bromophenyl isocyanate2493-02-9p-Bromophenyl isocyanate4-Bromophenylisocyanate4-bromophenylcarbimideIsocyanic acid, p-bromophenyl esterMGR77M31ZWP-BROMOPHENYLCARBONIMIDENSC 8037NSC-8037EINECS 219-662-9UNII-MGR77M31ZW

Weitere Namen anzeigen

p-BromocarbanilBroMo-4-isocyanatobenzene4-Bromophenylisocyanate,99%1-bromo-4-isocyanato-benzen

DTXSID1062465Isocyanic acid p-bromophenyl esterP-BROMOPHENYL ISOCYANATE [MI]RefChem:98215DTXCID3037177CZQIJQFTRGDODI-UHFFFAOYSA-NIsocyanic acid, p-bromophenyl ester (6CI,7CI,8CI)1-Bromo-4-isocyanatobenzene

Datenbank-Bezeichner

CAS: 2493-02-9
PubChem CID: 75609
DTXSID: DTXSID1062465
UNII: MGR77M31ZW
EC Number: 219-662-9
Nikkaji: J7.593K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-44 °C(lit.)
Siedepunkt: 158 °C14 · 158 °C14 mm Hg(lit.)
Dichte: 1.6077 · 1.6077 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 229 °F · 229 °F
storage temp.: Refrigerator (+4°C)
Löslichkeit: diethyl ether: very slightly soluble
Aggregatzustand: Crystalline Solid
Farbe: White to light beige
Wasserlöslichkeit: Sparingly soluble in water (0.40 g/L at 25°C).
Merck: 14 · 14,1430
BRN: 508203 · 508203
InChI: 1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: CZQIJQFTRGDODI-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)N=C=O
CAS Datenbank: 2493 · 2493-02-9(CAS DataBase Reference)
EPA chemische Informationen: p-Bromophenyl isocyanate (2493-02-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H312 (89.4%): 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 (89.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (14.9%): 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, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, 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 47 reports by companies from 6 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 (89.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (89.4%)；Resp. Sens. 1 (14.9%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2206
hs_code: 29291090
RTECS-Nr.: CY9035500
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 7-26-27-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3